CAS No.176199-48-7,Bicyclo[3.1.0]hexane-2,6-dicarboxylic acid, 2-amino-, (1S,2S,5R,6S)- (9CI) Suppliers

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Basic Information

Molecular Structure:
CAS No.:	176199-48-7
Name:	Bicyclo[3.1.0]hexane-2,6-dicarboxylic acid, 2-amino-, (1S,2S,5R,6S)- (9CI)
Article Data:	4

Formula:	C₈H₁₁NO₄
Molecular Weight:	185.18
Synonyms:	Bicyclo[3.1.0]hexane-2,6-dicarboxylicacid, 2-amino-, [1S-(1a,2b,5a,6a)]-;Eglumegad;Eglumetad;LY 354740;
Density:	1.569 g/cm³
Melting Point:	270-271 °C
Boiling Point:	376.4 °C at 760 mmHg
Flash Point:	181.4 °C
PSA:	100.62000
LogP:	0.20940

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Specification

The Eglumegad, with the CAS registry number 176199-48-7, has the systematic name of (1S,2S,5R,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid. It belongs to the product categories of Cyclopentane and Glutamate. And the molecular formula of the chemical is C₈H₁₁NO₄.

The characteristics of this chemical are as followings: (1)ACD/LogP: -1.22; (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: 5; (8)#H bond donors: 4; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 55.84 Å²; (11)Index of Refraction: 1.619; (12)Molar Refractivity: 41.39 cm³; (13)Molar Volume: 117.9 cm³; (14)Polarizability: 16.41×10^-24cm³; (15)Surface Tension: 82.5 dyne/cm; (16)Density: 1.569 g/cm³; (17)Flash Point: 181.4 °C; (18)Enthalpy of Vaporization: 68.52 kJ/mol; (19)Boiling Point: 376.4 °C at 760 mmHg; (20)Vapour Pressure: 1.06E-06 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OCC)CC(CC)C
(2)InChI: InChI=1/C8H16O2/c1-4-7(3)6-8(9)10-5-2/h7H,4-6H2,1-3H3
(3)InChIKey: TXAWGHYFBQBVNK-UHFFFAOYAL