2,3-Bis[amino[(2-aminophenyl)thio]methylene]butanedinitrile supplier

Name
U0126
EINECS
CAS No. 109511-58-2
Article Data2
CAS DataBase
Density 1.44 g/cm³
Solubility Soluble in DMSO
Melting Point approximate 154℃(dec.)
Formula C₁₈H₁₆N₆S₂
Boiling Point 565.1 ºC at 760 mmHg
Molecular Weight 380.497
Flash Point 295.6 ºC
Transport Information
Appearance White solid
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Butanedinitrile,bis[amino[(2-aminophenyl)thio]methylene]- (9CI);Succinonitrile, bis[amino(o-aminophenylthio)methylene]-(6CI);(2Z,3Z)-bis{amino[(2-aminophenyl)sulfanyl]methylidene}butanedinitrile;(2Z,3Z)-Bis{amino[(2-aminophenyl)sulfanyl]methylene}succinonitrile;1,4-Diamino-2,3-dicyano-1,4-bis(2-aminophenylthio)butadiene;2,3-bis(Amino(2-aminophenylthio)methylene)succinonitrile;1,4-Diamino-2,3-dicyano-1,4-bis(o-aminophenylmercapto)butadiene;U0126;
PSA 202.26000
LogP 5.68616

2,3-Bis[amino[(2-aminophenyl)thio]methylene]butanedinitrile Specification

The Butanedinitrile,2,3-bis[amino[(2-aminophenyl)thio]methylene]-, with the CAS registry number 109511-58-2, is also known as 1,4-Diamino-2,3-dicyano-1,4-bis(2-aminophenylthio)butadiene. It belongs to the product categories of Protein Kinase; Signalling. This chemical's molecular formula is C₁₈H₁₆N₆S₂ and molecular weight is 380.49. What's more, its IUPAC name is (2Z,3Z)-2,3-bis[amino-(2-aminophenyl)sulfanylmethylidene]butanedinitrile. Its classification code is Protein Kinase Inhibitors.

Physical properties of Butanedinitrile,2,3-bis[amino[(2-aminophenyl)thio]methylene]- are: (1)ACD/LogP: -1.07; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -1.07; (4)ACD/BCF (pH 5.5): 1; (5)ACD/KOC (pH 5.5): 6.21; (6)ACD/KOC (pH 7.4): 6.27; (7)#H bond acceptors: 6; (8)#H bond donors: 8; (9)#Freely Rotating Bonds: 9; (10)Polar Surface Area: 111.14 Å²; (11)Index of Refraction: 1.762; (12)Molar Refractivity: 108.55 cm³; (13)Molar Volume: 263.2 cm³; (14)Surface Tension: 92.8 dyne/cm; (15)Density: 1.44 g/cm³; (16)Flash Point: 295.6 °C; (17)Enthalpy of Vaporization: 84.89 kJ/mol; (18)Boiling Point: 565.1 °C at 760 mmHg; (19)Vapour Pressure: 8.59E-13 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C(=C1)N)SC(=C(C#N)C(=C(N)SC2=CC=CC=C2N)C#N)N
(2)Isomeric SMILES: C1=CC=C(C(=C1)N)S/C(=C(/C(=C(/SC2=CC=CC=C2N)\N)/C#N)\C#N)/N
(3)InChI: InChI=1S/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8H,21-24H2/b17-11+,18-12+
(4)InChIKey: DVEXZJFMOKTQEZ-JYFOCSDGSA-N

Product Name

U0126

2,3-Bis[amino[(2-aminophenyl)thio]methylene]butanedinitrile Specification

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