-
Name
2S-(2ALPHA,3ALPHA,BETA,7ALPHA,BETA-OCTAHYDRO-1H-INDOLE-2-CARBOXYLIC ACID PHENYL METHYL ESTER
- EINECS 618-998-7
- CAS No. 94062-52-9
- Article Data2
- CAS DataBase
- Density
- Solubility
- Melting Point
- Formula C16H21NO2.C7H8O3S
- Boiling Point
- Molecular Weight 431.553
- Flash Point
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms [2S-(2alpha, 3alpha beta, 7 alpha beta]-Octahydro-1H-Indole-2-Carboxylic acid-phenylmethyl ester;Benzyl(2S,3aS,7aS)-octahydro-1H-indole-2-carboxylate 4-methylbenezenesulfonate;2S-(2ALPHA,3ALPHA,BETA,7ALPHA,BETA-OCTAHYDRO-1H-INDOLE-2-CARBOXYLIC ACID PHENYL METHYL ESTER;
- PSA 101.08000
- LogP 5.30180
L-Octahydroindole-2-carboxylic acid benzyl ester 4-methylbenzenesulfonate Specification
The L-Octahydroindole-2-carboxylic acid benzyl ester 4-methylbenzenesulfonate, with CAS registry number 94062-52-9, has the systematic name of benzyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate; 4-methylbenzenesulfonic acid. And the chemical formula of this chemical is C16H21NO2.C7H8O3S.
You can still convert the following datas into molecular structure:
(1)SMILES: Cc1ccc(cc1)S(=O)(=O)O.c1ccc(cc1)COC(=O)C2CC3CCCCC3N2
(2)InChI: InChI=1/C16H21NO2.C7H8O3S/c18-16(19-11-12-6-2-1-3-7-12)15-10-13-8-4-5-9-14(13)17-15;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,6-7,13-15,17H,4-5,8-11H2;2-5H,1H3,(H,8,9,10)
(3)InChIKey: PTLASYHTXGUCJU-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C16H21NO2.C7H8O3S/c18-16(19-11-12-6-2-1-3-7-12)15-10-13-8-4-5-9-14(13)17-15;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,6-7,13-15,17H,4-5,8-11H2;2-5H,1H3,(H,8,9,10)
(5)Std. InChIKey: PTLASYHTXGUCJU-UHFFFAOYSA-N
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