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cis-2-Benzyloctahydropyrrolo[3,4-c]pyrrole

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Name

cis-2-Benzyloctahydropyrrolo[3,4-c]pyrrole

EINECS N/A
CAS No. 172739-04-7 Density 1.074 g/cm3
PSA 15.27000 LogP 1.60450
Solubility N/A Melting Point N/A
Formula C13H18N2 Boiling Point 299.587 °C at 760 mmHg
Molecular Weight 202.299 Flash Point 124.023 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 172739-04-7 (CIS-2-BENZYLOCTAHYDROPYRROLO[3,4-C]PYRROLE) Hazard Symbols N/A
Synonyms

Pyrrolo[3,4-c]pyrrole,octahydro-2-(phenylmethyl)-, cis-;(3aR,6aS)-2-Benzyloctahydropyrrolo[3,4-c]pyrrole;

Article Data 7

cis-2-Benzyloctahydropyrrolo[3,4-c]pyrrole Specification

The cis-2-Benzyloctahydropyrrolo[3,4-c]pyrrole, with the cas registry number 172739-04-7, has the systematic name of (3aR,6aS)-2-benzyloctahydropyrrolo[3,4-c]pyrrole. And its product belongs to the category of Pharmacetical. The molecular formula of the chemical is C13H18N2.

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.77; (4)ACD/LogD (pH 7.4): -2.14; (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)Polar Surface Area: 6.48 Å2; (13)Index of Refraction: 1.57; (14)Molar Refractivity: 61.8 cm3; (15)Molar Volume: 188.3 cm3; (16)Polarizability: 24.5×10-24cm3; (17)Surface Tension: 40.6 dyne/cm; (18)Density: 1.074 g/cm3; (19)Flash Point: 124 °C; (20)Enthalpy of Vaporization: 53.96 kJ/mol; (21)Boiling Point: 299.6 °C at 760 mmHg; (22)Vapour Pressure: 0.00118 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N3C[C@H]2CN(Cc1ccccc1)C[C@H]2C3
(2)InChI: InChI=1/C13H18N2/c1-2-4-11(5-3-1)8-15-9-12-6-14-7-13(12)10-15/h1-5,12-14H,6-10H2/t12-,13+
(3)InChIKey: AOBSJQWEYXEPBK-BETUJISGBG

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