77497-97-3 ((S)-1,2,3,4-四氢-3-异喹啉羧酸苄酯对甲苯磺酸盐,Benzyl (S)-(-)-1,2,3,4-Tetrahydro-3-isoquinolinecarboxylate p-Toluenesulfonic Acid Salt)

快速询单

结构式：

(S)-1,2,3,4-四氢-3-异喹啉羧酸苄酯对甲苯磺酸盐MOL文件

CAS号：

77497-97-3

中文名称：

(S)-1,2,3,4-四氢-3-异喹啉羧酸苄酯对甲苯磺酸盐

英文名称：

Benzyl (S)-(-)-1,2,3,4-Tetrahydro-3-isoquinolinecarboxylate p-Toluenesulfonic Acid Salt

安全信息：

分子式：

C₂₄H₂₅NO₅S

分子量：

439.524005651474

(S)-1,2,3,4-四氢-3-异喹啉羧酸苄酯对甲苯磺酸盐(77497-97-3)名称与标识符

名称

中文别名：

(S)-1,2,3,4-四氢-3-异喹啉羧酸苄酯对甲苯磺酸盐;(S)-(-)-1,2,3,4-四氢-3-异喹啉甲酸苄酯对甲苯磺酸盐;(3S)-1,2,3,4-四氢异喹啉-3-羧酸苄酯对甲苯磺酸盐;(3S)-1,2,3,4-四氢异喹啉-3-羧酸苄酯对甲苯磺酸盐,≥97.0;(S)-(-)-1,2,3,4-四氢-3-异喹啉羧酸苄酯对甲苯磺酸盐;(S)?-?(-?)?-?1,2,3,4-?四氢-?3-?异喹啉羧酸苄酯对甲苯磺酸盐;(S)-1,2,3,4-四氢-3-异喹啉羧酸;喹那普利中间体;

英文别名：

(S)-1,2,3,4-Tetrahydro-3-isoquinoline-carboxylic acid benzyl ester PTSA salt;Benzyl (S)-()-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate p-toluenesulfonic acid salt;(S)-3-benzyloxycarbonyl-1,2,3,4-tetrahydroisoquinolinium p-toluenesulfonate;benzyl (S)-(-)-1,2,3,4-tetrahydroiso-quinolinecar;Benzyl (S)-(-)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate p-toluenesulfonic acid salt;(S)-(?)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate p-toluenesulfonic acid salt;Benzyl (S)-(?)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate p-toluenesulfonic acid salt;(S)-1,;(S)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid;(S)-1,2,3,4-Tetrahydroisoquinoline carboxylic acid phenylmethyl ester;Benzyl (S)-(-)-1,2,3,4-Tetrahydro-3-isoquinolinecarboxylate p-To;benzyl (S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate tosylate;BENZYL(3S)-1,2,3,4-TETRAHYDRO ISOQUINOLINE-3-CARBOXYLATE;Benzyl-(S)-1,2,3,4-Tetrahydroisoquinoline-3-Carboxylate P-Tosylate;THIQ-B;(S)-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID BENZYL ESTER;;CS-W011603;Benzyl (S)-(-)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate p-toluenesulfonic acid salt, 97%;PSMBIFNNFMRIMV-NTISSMGPSA-N;(S)-3-BENZYLOXYCARBONYL-1,2,3,4-TETRAHYDRO-ISOQUINOLINIUM 4-METHYLBENZENESULFONATE;Benzyl (S)-(-)-1,2,3,4-Tetrahydro-3-isoquinolinecarboxylate Tosylate;Benzyl(S)-(-)-1,2,3,4-Tetrahydro-3-isoquinolinecarboxylatep-ToluenesulfonicAcidSalt;3-ISOQUINOLINECARBOXYLIC ACID, 1,2,3,4-TETRAHYDRO-, PHENYLMETHYL ESTER, (3S)-, 4-METHYLBENZENESULFONATE (1:1);(s)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid benzyl ester tosylate;Benzyl (S)-(-)-1,2,3,4-tetrahydro-3-isoquinoline-carboxylate p-toluenesulfonic acid salt;7O3F0JS1ZO;benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;4-methylbenzenesulfonic acid;3-Benzyloxycarbonyl-1,2,3,4-tetrahydro-isoquinolinium tosylate, (S)-;SCHEMBL9763993;AS-31057;A839116;BenZyl (S)-(-)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate p-toluenesulfonic acid salt (H-Tic-OBn.TsOH);MFCD00799478;Benzyl (3S)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate 4-methylbenzenesulfonate (1:1);EC 406-960-0;77497-97-3;AKOS027256636;UNII-7O3F0JS1ZO;BENZYL (3S)-1,2,3,4-TETRAHYDROISOQUINOLINE-3-CARBOXYLATE; PARA-TOLUENE SULFONATE;

标识符

MDL：

MFCD00799478

InChIKey：

PSMBIFNNFMRIMV-NTISSMGPSA-N

Inchi：

1S/C17H17NO2.C7H8O3S/c19-17(20-12-13-6-2-1-3-7-13)16-10-14-8-4-5-9-15(14)11-18-16;1-6-2-4-7(5-3-6)11(8,9)10/h1-9,16,18H,10-12H2;2-5H,1H3,(H,8,9,10)/t16-;/m0./s1

SMILES：

S(C1C=CC(C)=CC=1)(=O)(=O)O.O(CC1C=CC=CC=1)C([C@@H]1CC2C=CC=CC=2CN1)=O

(S)-1,2,3,4-四氢-3-异喹啉羧酸苄酯对甲苯磺酸盐(77497-97-3)物化性质

实验特性

LogP : 5.09560
PSA : 101.08000
沸点 : No data available
熔点 : 145-150 °C (lit.)
蒸气压 : No data available
闪点 : No data available
颜色与性状 : 。
溶解性 : 。

计算特性

精确分子量 : 439.14500
氢键供体数量 : 2
氢键受体数量 : 6
可旋转化学键数量 : 5
同位素质量 : 439.14534407g/mol
重原子数量 : 31
复杂度 : 617
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 : 2
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 : 2
疏水参数计算参考值（XlogP） : 无
互变异构体数量 : 无
表面电荷 : 0
拓扑分子极性表面积 : 101Å²

(S)-1,2,3,4-四氢-3-异喹啉羧酸苄酯对甲苯磺酸盐(77497-97-3)安全信息

符号： GHS09
WGK Germany： 2
安全术语： S61
安全说明： S61
风险术语： R51/53
危险品标志： N
危险品运输编号： UN 3077
危害声明：H411
警示性声明：P273
储存条件： Store at 4°C,-4℃下存储更优
危险类别码： 51/53
信号词： warning

(S)-1,2,3,4-四氢-3-异喹啉羧酸苄酯对甲苯磺酸盐(77497-97-3)国际标准相关数据

EINECS：

406-960-0

(S)-1,2,3,4-四氢-3-异喹啉羧酸苄酯对甲苯磺酸盐(77497-97-3)海关数据

海关编码：

2933499090

海关数据：

中国海关编码：

2933499090

概述：

2933499090. 其他含喹琳或异喹啉环系的化合物〔但未进一步稠合的〕. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%

申报要素：

品名, 成分含量, 用途, 乌洛托品请注明外观, 6－己内酰胺请注明外观, 签约日期

Summary：

2933499090. other compounds containing in the structure a quinoline or isoquinoline ring-system (whether or not hydrogenated), not further fused. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

(S)-1,2,3,4-四氢-3-异喹啉羧酸苄酯对甲苯磺酸盐(77497-97-3)推荐厂家更多厂家(41)

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(S)-1,2,3,4-四氢-3-异喹啉羧酸苄酯对甲苯磺酸盐(77497-97-3)上下游

苯甲醇 4-甲苯磺酸一水合物 L-苯丙氨酸 L-1,2,3,4-四氢异喹啉-3-羧酸盐酸盐

(S)-1,2,3,4-四氢-3-异喹啉羧酸苄酯对甲苯磺酸盐(77497-97-3)参考资料

Beilstein：

406-960-0

PubChem CID：

24870242

(S)-1,2,3,4-四氢-3-异喹啉羧酸苄酯对甲苯磺酸盐(77497-97-3) MSDS

基础信息

Material Safety Data Sheet

Section 1. Identi?cation of the substance
Product Name: Benzyl (s)-(-)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate p-toluenesulfonic acid salt
Synonyms:

Section 2. Hazards identi?cation
    Harmful by inhalation, in contact with skin, and if swallowed.
    H411:        Toxic to aquatic life with long lasting effects
    P273:        Avoid release to the environment

Section 3. Composition/information on ingredients.
Ingredient name: Benzyl (s)-(-)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate p-toluenesulfonic acid salt
CAS number: 77497-97-3

Section 4. First aid measures
    Skin contact:        Immediately wash skin with copious amounts of water for at least 15 minutes while removing
    contaminated clothing and shoes. If irritation persists, seek medical attention.
    Eye contact:        Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
    ?ushing of the eyes by separating the eyelids with ?ngers. If irritation persists, seek medical
    attention.
    Inhalation:        Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
    Ingestion:        Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

Section 5. Fire ?ghting measures
    In the event of a ?re involving this material, alone or in combination with other materials, use dry
    powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
    should be worn.

Section 6. Accidental release measures
    Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
    standards.
    Respiratory precaution:        Wear approved mask/respirator
    Hand precaution:        Wear suitable gloves/gauntlets
    Skin protection:        Wear suitable protective clothing
    Eye protection:        Wear suitable eye protection
    Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
    for disposal. See section 12.
    Environmental precautions: Do not allow material to enter drains or water courses.

Section 7. Handling and storage
    Handling:        This product should be handled only by, or under the close supervision of, those properly quali?ed
    in the handling and use of potentially hazardous chemicals, who should take into account the ?re,
    health and chemical hazard data given on this sheet.
    Storage:        Store in closed vessels.

Section 8. Exposure Controls / Personal protection
    Engineering Controls: Use only in a chemical fume hood.
    Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
    General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

Section 9. Physical and chemical properties
    Appearance:        Not speci?ed
    Boiling point:        No data
    Melting point:        No data
    Flash point:        No data
    Density:        No data
    Molecular formula: C17H17NO2.C7H8O3S
    Molecular weight: 439.5

Section 10. Stability and reactivity
    Conditions to avoid: Heat, ?ames and sparks.
    Materials to avoid: Oxidizing agents.
    Possible hazardous combustion products: Carbon monoxide, nitrogen oxides, sulfur oxides.

Section 11. Toxicological information
No data.

Section 12. Ecological information
No data.

Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

Section 14. Transportation information
Non-harzardous for air and ground transportation.

Section 15. Regulatory information
    No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
    302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
    Title III, Section 313.

SECTION 16 - ADDITIONAL INFORMATION
N/A