3-methyl-5-(methylamino)-1,2-thiazole-4-carbonitrile

• ChemBase ID: 250633
• Molecular Formular: C6H7N3S
• Molecular Mass: 153.20488
• Monoisotopic Mass: 153.03606824
• SMILES: c1(c(snc1C)NC)C#N
• Canonical SMILES: CNc1snc(c1C#N)C
• InChI: InChI=1S/C6H7N3S/c1-4-5(3-7)6(8-2)10-9-4/h8H,1-2H3
• InChIKey: GDPJRPDAKMCDSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(methylamino)-1,2-thiazole-4-carbonitrile
• IUPAC Traditional name: 3-methyl-5-(methylamino)-1,2-thiazole-4-carbonitrile
• Synonyms: 3-methyl-5-(methylamino)isothiazole-4-carbonitrile

Database IDs

• CAS Number: 88394-37-0
• MDL Number: MFCD07366455
• PubChem SID: 164306543
• PubChem CID: 7131304

CALCULATED PROPERTIES

• Acid pKa: 16.652075
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5615861
• LogD (pH = 7.4): 0.56900436
• Log P: 0.5690997
• Molar Refractivity: 41.6658 cm^3
• Polarizability: 14.729175 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 1.374

Product Information

• Purity: 95%