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CAS No.: | 145438-94-4 |
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Name: | (2S,3aR,7aS)-Octahydro-1H-indole-2-carboxylic acid |
Article Data: | 7 |
Molecular Structure: | |
Formula: | C9H15NO2 |
Molecular Weight: | 169.224 |
Synonyms: | 1H-Indole-2-carboxylicacid, octahydro-, [2S-(2α,3aa,7ab)]-;(2S,3αR,7αS)-Octahydroindole-2-carboxylic acid; |
EINECS: | 604-474-5 |
Density: | 1.135 g/cm3 |
Melting Point: | 307-309 °C (dec.) |
Boiling Point: | 318.6 °C at 760 mmHg |
Flash Point: | 146.5 °C |
Appearance: | White crystalline solid |
PSA: | 49.33000 |
LogP: | 1.32050 |
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The systematic name of (2S,3αR,7αS)-Octahydro-1H-indole-2-carboxylic acid is (2S,3αR,7αS)-octahydro-1H-indolium-2-carboxylate. With the CAS registry number 145438-94-4, it is also named as L-Octahydroindole-2-carboxylic acid. In addition, its molecular formula is C9H15NO2 and molecular weight is 169.22.
The other characteristics of (2S,3αR,7αS)-Octahydro-1H-indole-2-carboxylic acid can be summarized as: (1)ACD/LogP: 0.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.52; (4)ACD/LogD (pH 7.4): -1.52; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 37.3 Å2; (13)Index of Refraction: 1.507; (14)Molar Refractivity: 44.4 cm3; (15)Molar Volume: 148.9 cm3; (16)Polarizability: 17.6×10-24cm3; (17)Surface Tension: 40.4 dyne/cm; (18)Density: 1.135 g/cm3; (19)Flash Point: 146.5 °C; (20)Enthalpy of Vaporization: 61.58 kJ/mol; (21)Boiling Point: 318.6 °C at 760 mmHg; (22)Vapour Pressure: 7.54E-05 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: [O-]C(=O)[C@@H]1C[C@H]2CCCC[C@@H]2[NH2+]1
(2)InChI: InChI=1/C9H15NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6-8,10H,1-5H2,(H,11,12)/t6-,7+,8+/m1/s1
(3)InChIKey: CQYBNXGHMBNGCG-CSMHCCOUBH
(4)Std. InChI: InChI=1S/C9H15NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6-8,10H,1-5H2,(H,11,12)/t6-,7+,8+/m1/s1
(5)Std. InChIKey: CQYBNXGHMBNGCG-CSMHCCOUSA-N