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Benzoic acid,4-[[6-[(aminoiminomethyl)amino]-1-oxohexyl]oxy]-, ethyl ester

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Name

Benzoic acid,4-[[6-[(aminoiminomethyl)amino]-1-oxohexyl]oxy]-, ethyl ester

EINECS N/A
CAS No. 39492-01-8 Density 1.2g/cm3
PSA 177.25000 LogP 3.58790
Solubility N/A Melting Point N/A
Formula C16H23N3O4 Boiling Point 508.6 °C at 760 mmHg
Molecular Weight 321.376 Flash Point 261.4 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 39492-01-8 (GABEXATE) Hazard Symbols N/A
Synonyms

Gabexate;p-Carbethoxyphenyl e-guanidineocaproate;p-Carbethoxyphenyl e-guanidinocaproate;GABEXATE MESYLATE;

 

Benzoic acid,4-[[6-[(aminoiminomethyl)amino]-1-oxohexyl]oxy]-, ethyl ester 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

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