1006-23-1 (5-亚硝基-2,4,6-三氨基嘧啶,5-Nitroso-2,4,6-triaminopyrimidine)

CAS号:
1006-23-1
中文名称:
5-亚硝基-2,4,6-三氨基嘧啶
英文名称:
5-Nitroso-2,4,6-triaminopyrimidine
安全信息:
分子式:
C4H6N6O
分子量:
154.130038738251

5-亚硝基-2,4,6-三氨基嘧啶(1006-23-1)名称与标识符

名称

中文别名:
5-亚硝基-2,4,6-三氨基嘧啶;2,4,6-三氨基-5-亚硝基嘧啶;2,4,6-Triamino-5-nitrosopyrimidine 2,4,6-三氨基-5-亚硝基嘧啶;3-碘-5-甲基-1H-吡咯并[2,3-B]吡啶;5-硝基-2,4,6-三氨基嘧啶;5-亚硝基-2,4,6-三氨基-嘧啶;氨苯喋啶杂质A;氨苯蝶啶杂质A;氨苯蝶啶杂质A 标准品;三氨喋啶相关物质A USP标准品;亚硝基三氨基嘧啶 EP标准品;亚硝基三氨嘧啶;三氨喋啶相关物质A;2,4,6-三氨基-5-亚甲基嘧啶;2,4,6-三氨基-5-硝基嘧啶;
英文别名:
5-Nitroso-2,4,6-triaminopyrimidine;5-nitro-2,4,6-triaminopyrimidine;2,4,6-Triamino-5-nitrosopyrimidine;5-Nitropyrimidine-2,4,6-Triamine;5-Nitroso-2,4,6-tria;C4H6N6O;2,4,6-Triamine-5-nitrosopyrimidine;2,4,6-triamino-5-nitroso-pyrimidine;5-Nitroso-2;5-Nitroso-pyrimidin-2,4,6-triyltriamin;5-Nitroso-pyriMidine-2;5-nitroso-pyrimidine-2,4,6-triamine;5-nitroso-pyrimidine-2,4,6-triyltriamine;6-pyrimidinetriamine,5-nitroso-4;6-triaMine;IFLAB-BB F1918-0051;TRIAMINO-5-NITROSOPYRIMIDINE;Nitrosotriaminopyrimidine;Pyrimidine,2,4,6-triamino-5-nitroso- (6CI,7CI,8CI);NSC 67309;NSC 677554;TX 1041;TriaMterene IMpurity A;TriaMterene Related CoMpound A;5-Nitroso-2,;5-nitrosopyrimidine-2,4,6-triamine;2,4,6-Pyrimidinetriamine, 5-nitroso-;5-Niroso-2,4,6-triaminopyrimidine;5-Nitroso-2,4,6-Triamino pyrimidine;Pyrimidine, 2,4,6-triamino-5-nitroso-;XLQQJSWJHHKLOK-UHFFFAOYSA-N;40CQ76T75O;NSC677554;2,4,6-Pyrimidinetriamine,5-nitroso-;5-nitrosopyrimidin-;NSC-677554;5-Nitroso-2,4,6-pyrimidinetriamine #;Pyrimidine,4,6-triamino-5-nitroso-;5-nitroso-2,4,6-triamino-pirimidine;A800247;FT-0609834;TRIAMTERENE IMPURITY A [EP IMPURITY];tx-1041;EINECS 213-742-7;1006-23-1;NCGC00188172-01;DTXSID0061400;2,6-Triamino-5-nitrosopyrimidine;2,4,6-triaminonitroso-pyrimidine;W-108951;2,6-Pyrimidinetriamine, 5-nitroso-;AM81330;5-nitroso-2,4,6-triamino-pyrimidine;2,4,6-Triaminonitrosopyrimidine;5-Nitrosopyrimidine-2,4,6-triamine (Nitrosotriaminopyrimidine);MFCD00006096;AKOS002664666;(2,6-diamino-5-nitroso-pyrimidin-4-yl)-amine;SCHEMBL439475;NSC67309;CHEMBL1872346;UNII-40CQ76T75O;AS-11856;NS00009897;T1705;CCRIS 4388;AI3-61621;2,4,6-triamino-5nitrosopyrimidine;5-Nitroso-2,6-triaminopyrimidine;SY050739;Q27258323;EC 213-742-7;NSC-67309;DB-016099;

标识符

MDL:
MFCD00006096
InChIKey:
XLQQJSWJHHKLOK-UHFFFAOYSA-N
Inchi:
1S/C4H6N6O/c5-2-1(10-11)3(6)9-4(7)8-2/h(H6,5,6,7,8,9)
SMILES:
O=NC1=C(N)N=C(N)N=C1N

5-亚硝基-2,4,6-三氨基嘧啶(1006-23-1)物化性质

实验特性

  • LogP : 1.36470
  • PSA : 133.27000
  • 折射率 : 1.7290 (estimate)
  • 沸点 : 277.47°C (rough estimate)
  • 熔点 : 300 ºC
  • 闪点 : 318.4 °C
  • 颜色与性状 : 固体。
  • 稳定性 : Stable. Incompatible with strong oxidizing agents.
  • 溶解性 : 未确定
  • 密度 : 1.4788 (rough estimate)

计算特性

  • 精确分子量 : 154.06000
  • 氢键供体数量 : 3
  • 氢键受体数量 : 7
  • 可旋转化学键数量 : 0
  • 同位素质量 : 154.06
  • 重原子数量 : 11
  • 复杂度 : 140
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : -0.9
  • 互变异构体数量 : 15
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 133

5-亚硝基-2,4,6-三氨基嘧啶(1006-23-1)国际标准相关数据

EINECS:
4388

5-亚硝基-2,4,6-三氨基嘧啶(1006-23-1)生产方法和用途

方法:
由2,4,6-三氨基嘧啶经亚硝化而得。将2,4,6-三氨基嘧啶及亚硝酸钠投入冰水中,在10℃以下滴加盐酸,保持pH=4.5-4.8,于20℃以下反应1h。过滤,洗涤,干燥,得5-亚硝基-2,6-三氨基嘧啶,收率50%以上。
用途:
用作医药中间体
作为药物氨苯喋啶、氨蝶呤的中间体。

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5-亚硝基-2,4,6-三氨基嘧啶(1006-23-1)参考资料

Reaxys RN:
158990
Beilstein:
25(5)12,320
PubChem CID:

5-亚硝基-2,4,6-三氨基嘧啶(1006-23-1) MSDS

基础信息

Name:5-Nitroso-2 4 6-triaminopyrimidine Material Safety Data Sheet
Synonym:
CAS:1006-23-1
Section 1 - Chemical Product ? MSDS Name:5-Nitroso-2 4 6-triaminopyrimidine Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS#Chemical NamecontentEINECS#
1006-23-15-Nitroso-2,4,6-pyrimidinetriamine100213-742-7
Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
? EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
Dust may cause mechanical irritation. The toxicological properties of this material have not been fully investigated.
Skin:
May cause skin irritation. The toxicological properties of this material have not been fully investigated.
Ingestion:
May cause digestive tract disturbances. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

Section 4 - FIRST AID MEASURES
? Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
If victim is conscious and alert, give 2-4 cupfuls of milk or water.
Never give anything by mouth to an unconscious person. Get medical aid immediately.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:

Section 5 - FIRE FIGHTING MEASURES
? General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or appropriate foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
? General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. Avoid generating dusty conditions. Provide ventilation.

Section 7 - HANDLING and STORAGE
? Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
? Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 1006-23-1: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
?
Physical State: Powder
Color: pink
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: > 300 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C4H6N6O
Molecular Weight: 154.13

Section 10 - STABILITY AND REACTIVITY
? Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, strong oxidants.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
? RTECS#:
CAS# 1006-23-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
5-Nitroso-2,4,6-pyrimidinetriamine - Not listed by ACGIH, IARC, or NTP.

Section 12 - ECOLOGICAL INFORMATION
?

Section 13 - DISPOSAL CONSIDERATIONS
? Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION
?
IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

Section 15 - REGULATORY INFORMATION
?
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 1006-23-1: No information available.
Canada
CAS# 1006-23-1 is listed on Canada's DSL List.
CAS# 1006-23-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 1006-23-1 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A