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Basic Information
CAS No.: 144540-75-0
Name: (2S,3aR,7aS)-1H-Octahydroindole-2-carboxylic acid hydrochloride
Article Data: 2
Molecular Structure:
Molecular Structure of 144540-75-0 ((2S,3aR,7aS)-1H-Octahydroindole-2-carboxylic acid hydrochloride)
Formula: C9H15NO2.HCl
Molecular Weight: 205.685
Synonyms: 1H-Indole-2-carboxylicacid, octahydro-, hydrochloride, (2S,3aR,7aS)- (9CI);1H-Indole-2-carboxylicacid, octahydro-, hydrochloride, [2S-(2a,3aa,7ab)]-;
Boiling Point: 348.5 °C at 760 mmHg
Flash Point: 164.6 °C
PSA: 49.33000
LogP: 2.12250
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    (2S,3aR,7aS)-1H-Octahydroindole-2-carboxylic acid hydrochloride

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Specification

The (2S,3aR,7aS)-1H-Octahydroindole-2-carboxylic acid hydrochloride, with the CAS registry number 144540-75-0, is also known as 1H-Indole-2-carboxylic acid, octahydro-, (2S,3aR,7aS)-, hydrochloride (1:1). This chemical's molecular formula is C9H16ClNO2 and molecular weight is 205.68. What's more, its systematic name is called (2S,3aR,7aS)-Octahydro-1H-indole-2-carboxylic acid hydrochloride.

Physical properties about (2S,3aR,7aS)-1H-Octahydroindole-2-carboxylic acid hydrochloride are: (1)ACD/LogP: 0.981; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 49.33 Å2; (7)Flash Point: 164.6 °C; (8)Enthalpy of Vaporization: 65.14 kJ/mol; (9)Boiling Point: 348.5 °C at 760 mmHg; (10)Vapour Pressure: 8.72E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: C1CCC2C(C1)CC(N2)C(=O)O.Cl
(2) InChI: InChI=1S/C9H15NO2.ClH/c11-9(12)8-5-6-3-1-2-4-7(6)10-8;/h6-8,10H,1-5H2,(H,11,12);1H/t6-,7+,8+;/m1./s1
(3) InChIKey: PONAUWFRJYNGAC-MWDCIYOWSA-N