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77076-41-6

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Basic Information
CAS No.: 77076-41-6
Name: 2-ACETAMIDO-4-MERCAPTOBUTANOIC ACID HYDRAZIDE
Molecular Structure:
Molecular Structure of 77076-41-6 (2-ACETAMIDO-4-MERCAPTOBUTANOIC ACID HYDRAZIDE)
Formula: C6H13N3O2S
Molecular Weight: 191.25
Synonyms: DL-Homocysteine,N-acetyl-, hydrazide;2-Acetamido-4-mercaptobutanoic acid hydrazide;
Density: 1.213 g/cm3
Boiling Point: 511.5 °C at 760 mmHg
Flash Point: 263.1 °C
PSA: 123.02000
LogP: 0.28300
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Specification

The Homocysteine,N-acetyl-, hydrazide, with the CAS registry number 77076-41-6, is also known as 2-Acetamido-4-mercaptobutanoic acid hydrazide. This chemical's molecular formula is C6H13N3O2S and molecular weight is 191.25. What's more, its systematic name is N-[1-(Hydrazinocarbonyl)-3-sulfanylpropyl]acetamide.

Physical properties about Homocysteine,N-acetyl-, hydrazide are: (1)ACD/LogP: -1.54; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.54; (4)ACD/LogD (pH 7.4): -1.54; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.47; (8)ACD/KOC (pH 7.4): 3.47 ; (9)#H bond acceptors: 5; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 69.16 Å2; (13)Index of Refraction: 1.527; (14)Molar Refractivity: 48.48 cm3; (15)Molar Volume: 157.5 cm3; (16)Polarizability: 19.22×10-24 cm3; (17)Surface Tension: 48.2 dyne/cm; (18)Density: 1.213 g/cm3; (19)Flash Point: 263.1 °C; (20)Enthalpy of Vaporization: 78.24 kJ/mol; (21)Boiling Point: 511.5 °C at 760 mmHg; (22)Vapour Pressure: 1.41E-10 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(NN)C(NC(=O)C)CCS
(2)InChI: InChI=1/C6H13N3O2S/c1-4(10)8-5(2-3-12)6(11)9-7/h5,12H,2-3,7H2,1H3,(H,8,10)(H,9,11)
(3)InChIKey: CRMPEIJSRPNMRH-UHFFFAOYAT