167834-24-4 ((S)-3-氨基-3-苯丙酸乙酯盐酸盐,(S)-3-Amino-3-phenylpropanoic acid ethyl esterHydrochloride)

CAS号:
167834-24-4
中文名称:
(S)-3-氨基-3-苯丙酸乙酯盐酸盐
英文名称:
(S)-3-Amino-3-phenylpropanoic acid ethyl esterHydrochloride
分子式:
C11H16ClNO2
分子量:
229.703242301941

(S)-3-氨基-3-苯丙酸乙酯盐酸盐(167834-24-4)名称与标识符

名称

中文别名:
(S)-3-氨基-3-苯丙酸乙酯盐酸盐;(S)-3-氨基-3-苯基丙酸乙酯盐酸盐;(3S)-3-氨基-3-苯基丙酸乙酯盐酸盐;S-3-氨基-3-苯基丙酸乙酯盐酸盐;达泊西汀中间体 S-3-氨基-3-苯基丙酸乙酯盐酸盐;
英文别名:
(S)-Ethyl 3-amino-3-phenylpropanoate hydrochloride;(S)-3-Amino-3-phenylpropanoic acid ethyl ester hydrochloride;ethyl (3S)-3-amino-3-phenylpropanoate,hydrochloride;Benzenepropanoicacid, b-amino-, ethyl ester,hydrochloride, (S)-;Benzenepropanoic acid, b-amino-, ethyl ester, hydrochloride, (bS)- (9CI);(S)-B-PHENYLALANINE ETHYL ESTER HCL;Ethyl (S)-b-aminobenzenepropanoate HCl;(S)-3-Amino-3-phenylpropanoicacidethylesterHCl;(S)-beta-Phenylalanine ethyl ester hydrochloride;(s)3-Amino 3-phenylpropionic acid ethyl ester.HCl;(3S)-3-AMINO-3-PHENYLPROPANOIC ACID ETHYL ESTER HCL;(3S)-3-amino-3-phenylpropanoic acid ethyl ester hydrochlorid;(S)-3-AMINO-3-PHENYLPROPIONIC ACID ETHYL ESTER HYDROCHLORIDE;AKOS016843420;ethyl (3S)-3-amino-3-phenylpropanoate;hydrochloride;Ethyl beta(S)-aminobenzenepropanoate Hydrochloride;Ethyl (3S)-3-amino-3-phenylpropanoate--hydrogen chloride (1/1);BCP13906;ethyl (3S)-3-amino-3-phenylpropanoate hydrochloride;ethyl (S)-3-amino-3-phenylpropionate hydrochloride;(S)-ethyl 3-amino-3-phenylpropanoate HCl;A810909;Ethyl (S)-beta-aminobenzenepropanoate HCl;AMY14820;ATSZQDTVNRNXKB-PPHPATTJSA-N;Z1416200903;(S)-3-amino-3-phenylpropanoic acid ethyl ester hydrochloride, AldrichCPR;DS-16367;Benzenepropanoic acid, beta-amino-, ethyl ester, hydrochloride (1:1), (betaS)-;(S)-3-Amino-3-phenylpropanoic Acid Ethyl Ester HCl;CS-0151877;AC-5695;SCHEMBL350881;N12630;MFCD02259715;(S)-ETHYL3-AMINO-3-PHENYLPROPANOATE;EN300-106466;ethyl (S)-3-amino-3-phenyl-propionate hydrochloride;DTXSID00628465;167834-24-4;

标识符

MDL:
MFCD02259715
InChIKey:
ATSZQDTVNRNXKB-PPHPATTJSA-N
Inchi:
1S/C11H15NO2.ClH/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9;/h3-7,10H,2,8,12H2,1H3;1H/t10-;/m0./s1
SMILES:
Cl.O(CC)C(C[C@@H](C1C=CC=CC=1)N)=O

(S)-3-氨基-3-苯丙酸乙酯盐酸盐(167834-24-4)物化性质

实验特性

  • LogP : 3.14190
  • PSA : 52.32000
  • 沸点 : 332.6 °C at 760 mmHg
  • 熔点 : 117 ºC
  • 闪点 : 154.9 °C
  • 颜色与性状 : 无可用
  • 溶解性 : 无可用

计算特性

  • 精确分子量 : 229.08700
  • 氢键供体数量 : 1
  • 氢键受体数量 : 3
  • 可旋转化学键数量 : 5
  • 同位素质量 : 229.087
  • 重原子数量 : 15
  • 复杂度 : 176
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 1
  • 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) : 1.6
  • 表面电荷 : 1
  • 拓扑分子极性表面积 : 53.9

(S)-3-氨基-3-苯丙酸乙酯盐酸盐(167834-24-4)安全信息

(S)-3-氨基-3-苯丙酸乙酯盐酸盐(167834-24-4)生产方法和用途

用途:
达泊西汀盐酸盐中间体

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(S)-3-氨基-3-苯丙酸乙酯盐酸盐(167834-24-4) MSDS

基础信息

Name:(S)-3-Amino-3-Phenylpropanoic Acid Ethyl Ester Hydrochloride 95% Material Safety Data Sheet
Synonym:None Known
CAS:167834-24-4
Section 1 - Chemical Product ? MSDS Name:(S)-3-Amino-3-Phenylpropanoic Acid Ethyl Ester Hydrochloride 95% Material Safety Data Sheet
Synonym:None Known

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS#Chemical NamecontentEINECS#
167834-24-4(S)-3-Amino-3-Phenylpropanoic Acid Eth95%unlisted
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:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. 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.
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:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. Wash mouth out with water.
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:
Treat symptomatically and supportively.

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 chemical foam.

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

Section 7 - HANDLING and STORAGE
? Handling:
Wash thoroughly after handling. Use with adequate ventilation.
Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing.
Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
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:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 167834-24-4: 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: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 114 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: C11H15NO2.HCl
Molecular Weight: 229.71

Section 10 - STABILITY AND REACTIVITY
? Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, dust generation.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
? RTECS#:
CAS# 167834-24-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
(S)-3-Amino-3-Phenylpropanoic Acid Ethyl Ester Hydrochloride - 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
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
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.
WGK (Water Danger/Protection)
CAS# 167834-24-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 167834-24-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 167834-24-4 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A