Name: 5-Amino-3-methyl-isothiazole-4-carbonitrile
SKU: 41808-35-9

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Basic Information

Molecular Structure:
CAS No.:	41808-35-9
Name:	5-Amino-3-methyl-isothiazole-4-carbonitrile
Article Data:	9

Formula:	C₅H₅N₃S
Molecular Weight:	139.181
Synonyms:	5-Amino-3-methylisothiazole-4-carbonitrile;5-Amino-4-cyano-3-methylisothiazole;
Density:	1.35 g/cm³
Melting Point:	202 °C(Solv: ethyl acetate (141-78-6); ligroine (8032-32-4))
Boiling Point:	198.6 °C at 760 mmHg
Flash Point:	73.9 °C
PSA:	90.94000
LogP:	1.48658

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Specification

The 5-Amino-3-methylisothiazole-4-carbonitrile, with the CAS registry number 41808-35-9, is also known as 4-Isothiazolecarbonitrile, 5-amino-3-methyl-. This chemical's molecular formula is C₅H₅N₃S and molecular weight is 139.18. Its systematic name is called 5-amino-3-methyl-1,2-thiazole-4-carbonitrile.

Physical properties of 5-Amino-3-methylisothiazole-4-carbonitrile: (1)ACD/LogP: 0.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.34; (4)ACD/LogD (pH 7.4): 0.45; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1.3; (7)ACD/KOC (pH 5.5): 32.08; (8)ACD/KOC (pH 7.4): 41.9; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.61; (13)Molar Refractivity: 35.5 cm³; (14)Molar Volume: 102.3 cm³; (15)Surface Tension: 73.5 dyne/cm; (16)Density: 1.35 g/cm³; (17)Flash Point: 73.9 °C; (18)Enthalpy of Vaporization: 43.48 kJ/mol; (19)Boiling Point: 198.6 °C at 760 mmHg; (20)Vapour Pressure: 0.356 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1c(snc1C)N
(2)InChI: InChI=1/C5H5N3S/c1-3-4(2-6)5(7)9-8-3/h7H2,1H3
(3)InChIKey: PJQFZPWSFDVYIF-UHFFFAOYAS