CAS 82717-97-3

Chemistry, 1 End Use API, 2 Related Intermediates

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Also known as: 82717-97-3, Benzyl 2,3,3a,4,5,6,7,7a-octahydro-1h-indole-2-carboxylate;hydrochloride, Octahydroindoline-2-carboxylic acid benzyl ester hydrochloride, Schembl5549535, Dtxsid60601153, Da-35037

Molecular Formula

C₁₆H₂₂ClNO₂

Molecular Weight

295.80 g/mol

InChI Key

WOXVBEWLLZBVSX-UHFFFAOYSA-N

1 2D Structure

CAS 82717-97-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;hydrochloride

2.1.2 InChI

InChI=1S/C16H21NO2.ClH/c18-16(19-11-12-6-2-1-3-7-12)15-10-13-8-4-5-9-14(13)17-15;/h1-3,6-7,13-15,17H,4-5,8-11H2;1H

2.1.3 InChI Key

WOXVBEWLLZBVSX-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CCC2C(C1)CC(N2)C(=O)OCC3=CC=CC=C3.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 82717-97-3

2. Benzyl 2,3,3a,4,5,6,7,7a-octahydro-1h-indole-2-carboxylate;hydrochloride

3. Octahydroindoline-2-carboxylic Acid Benzyl Ester Hydrochloride

4. Schembl5549535

5. Dtxsid60601153

6. Da-35037

7. Ft-0653382

8. A808399

9. Benzyloctahydro-1h-indole-2-carboxylatehydrochloride

10. Octahydroindole-2-carboxylic Acid Benzyl Ester Hydrochloride

11. Benzyl Octahydro-1h-indole-2-carboxylate--hydrogen Chloride (1/1)

12. 2,3,3a,4,5,6,7,7a-octahydro-1h-indole-2-carboxylic Acid (phenylmethyl) Ester Hydrochloride

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₂ClNO₂
Molecular Weight	295.80 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	295.1339066 g/mol
Monoisotopic Mass	295.1339066 g/mol
Topological Polar Surface Area	38.3 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	312
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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CAS Number

145641-35-6

End Use API

Trandolapril

About the Company

Founded in 1986, Kekule has developed from a manufacturer of few molecules to a preferred vendor for many...

Founded in 1986, Kekule has developed from a manufacturer of few molecules to a preferred vendor for many complex molecules requiring multistage synthesis. Working with customers across the world, Kekule has always leveraged its strengths in basic chemistry as well as chemical engineering to deliver high quality APIs and Intermediates in time and at competitive prices. Our value based approach to business has been a foundation for a mutually beneficial long term relationship with our customers. Our employees, technology and infrastructure match the highest international standards.

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