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151213-43-3

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Basic Information
CAS No.: 151213-43-3
Name: (4aR,7aR)-octahydro-6-(phenylmethyl)-1H-Pyrrolo[3,4-b]pyridine
Article Data: 2
Molecular Structure:
Molecular Structure of 151213-43-3 ((4aR,7aR)-octahydro-6-(phenylmethyl)-1H-Pyrrolo[3,4-b]pyridine)
Formula: C14H20N2
Molecular Weight: 216.326
Synonyms: 1H-Pyrrolo[3,4-b]pyridine,octahydro-6-(phenylmethyl)-, (4aR-cis)-;(R,R)-8-Benzyl-2,8-diazabicyclo[4.3.0]nonane;
Density: 1.049 g/cm3
Boiling Point: 322.2 °C at 760 mmHg
Flash Point: 130.7 °C
PSA: 15.27000
LogP: 2.13710
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Specification

The (4aR,7aR)-Octahydro-6-(phenylmethyl)-1H-pyrrolo[3,4-b]pyridine, with the CAS registry number 151213-43-3, is also known as 1H-pyrrolo[3,4-b]pyridine, octahydro-6-(phenylmethyl)-, (4aR,7aR)- . This chemical's molecular formula is C14H20N2 and molecular weight is 216.32. Its systematic name is called (4aR,7aR)-6-benzyloctahydro-1H-pyrrolo[3,4-b]pyridine.

Physical properties of (4aR,7aR)-Octahydro-6-(phenylmethyl)-1H-pyrrolo[3,4-b]pyridine: (1)ACD/LogP: 2.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.9; (4)ACD/LogD (pH 7.4): -0.87; (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: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.557; (13)Molar Refractivity: 66.41 cm3; (14)Molar Volume: 206 cm3; (15)Surface Tension: 39.2 dyne/cm; (16)Density: 1.049 g/cm3; (17)Flash Point: 130.7 °C; (18)Enthalpy of Vaporization: 56.41 kJ/mol; (19)Boiling Point: 322.2 °C at 760 mmHg; (20)Vapour Pressure: 0.000283 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N1CCC[C@@H]2CN(C[C@H]12)Cc3ccccc3
(2)InChI: InChI=1/C14H20N2/c1-2-5-12(6-3-1)9-16-10-13-7-4-8-15-14(13)11-16/h1-3,5-6,13-15H,4,7-11H2/t13-,14+/m1/s1
(3)InChIKey: AFYZAHZKOFBVLE-KGLIPLIRBQ