CAS No.39492-01-8,GABEXATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	39492-01-8
Name:	GABEXATE

Formula:	C₁₆H₂₃N₃O₄
Molecular Weight:	321.376
Synonyms:	Gabexate;p-Carbethoxyphenyl e-guanidineocaproate;p-Carbethoxyphenyl e-guanidinocaproate;GABEXATE MESYLATE;
Density:	1.2g/cm³
Boiling Point:	508.6 °C at 760 mmHg
Flash Point:	261.4 °C
PSA:	177.25000
LogP:	3.58790

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Specification

The Benzoic acid,4-[[6-[(aminoiminomethyl)amino]-1-oxohexyl]oxy]-, ethyl ester, with CAS registry number 39492-01-8, belongs to the following product category: Proteinase-activated receptor (PAR). It has the systematic name of ethyl 4-({6-[(diaminomethylidene)amino]hexanoyl}oxy)benzoate. Its classification codes are Anticoagulants, Enzyme Inhibitors, Hematologic Agents, Protease Inhibitors and Serine proteinase inhibitors. And the chemical formula of this chemical is C₁₆H₂₃N₃O₄.

Physical properties of Benzoic acid,4-[[6-[(aminoiminomethyl)amino]-1-oxohexyl]oxy]-, ethyl ester: (1)ACD/LogP: 2.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.17; (4)ACD/LogD (pH 7.4): 0.18; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.59; (8)ACD/KOC (pH 7.4): 3.69; (9)#H bond acceptors: 7; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 71.44 Å²; (13)Index of Refraction: 1.549; (14)Molar Refractivity: 84.91 cm³; (15)Molar Volume: 266.6 cm³; (16)Polarizability: 33.66×10^-24cm³; (17)Surface Tension: 45.7 dyne/cm; (18)Density: 1.2 g/cm³; (19)Flash Point: 261.4 °C; (20)Enthalpy of Vaporization: 77.9 kJ/mol; (21)Boiling Point: 508.6 °C at 760 mmHg; (22)Vapour Pressure: 1.83E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Oc1ccc(cc1)C(=O)OCC)CCCCC/N=C(\N)N
(2)InChI: InChI=1/C16H23N3O4/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18/h7-10H,2-6,11H2,1H3,(H4,17,18,19)
(3)InChIKey: YKGYIDJEEQRWQH-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C16H23N3O4/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18/h7-10H,2-6,11H2,1H3,(H4,17,18,19)
(5)Std. InChIKey: YKGYIDJEEQRWQH-UHFFFAOYSA-N