CAS No.112626-50-3,3-AZABICYCLO[3.3.0]OCTANE HYDROCHLORIDE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	112626-50-3
Name:	3-AZABICYCLO[3.3.0]OCTANE HYDROCHLORIDE

Formula:	C₇H₁₃N^.HCl
Molecular Weight:	147.648
Synonyms:	Cyclopenta[c]pyrrole,octahydro-, hydrochloride (6CI,9CI);Octahydrocyclopenta[c]pyrrole hydrochloride;Octahydrocyclopenta[c]pyrrole hydrochloride (1:1);
EINECS:	601-190-3
Boiling Point:	204.1 °C at 760 mmHg
Flash Point:	77.2 °C
PSA:	12.03000
LogP:	2.13670

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Specification

The IUPAC name of 3-Azabicyclo[3.3.0]octane hydrochloride is 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole hydrochloride. With the CAS registry number 112626-50-3, it is also named as Octahydrocyclopenta[c]pyrrole hydrochloride (1:1). The product's categories are Amines and Anilines; Heterocycles. In addition, its molecular formula is C₇H₁₃N^.HCl and its molecular weight is 147.65.

The other characteristics of 3-Azabicyclo[3.3.0]octane hydrochloride can be summarized as: (1)ACD/LogP: 1.35; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 1; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 0; (10)Polar Surface Area: 12.03 Å²; (11)Flash Point: 77.2 °C; (12)Enthalpy of Vaporization: 44.93 kJ/mol; (13)Boiling Point: 204.1 °C at 760 mmHg; (14)Vapour Pressure: 0.224 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: Cl.C1CCC2CNCC12
(2)InChI: InChI=1/C7H13N.ClH/c1-2-6-4-8-5-7(6)3-1;/h6-8H,1-5H2;1H
(3)InChIKey: HVZRRRPCVOJOLJ-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C7H13N.ClH/c1-2-6-4-8-5-7(6)3-1;/h6-8H,1-5H2;1H
(5)Std. InChIKey: HVZRRRPCVOJOLJ-UHFFFAOYSA-N