2-amino-4-methyl-1,3-thiazole-5-carbonitrile hydrochloride

• ChemBase ID: 248821
• Molecular Formular: C5H6ClN3S
• Molecular Mass: 175.63924
• Monoisotopic Mass: 174.99709589
• SMILES: n1c(sc(c1C)C#N)N.Cl
• Canonical SMILES: N#Cc1sc(nc1C)N.Cl
• InChI: InChI=1S/C5H5N3S.ClH/c1-3-4(2-6)9-5(7)8-3;/h1H3,(H2,7,8);1H
• InChIKey: MXFCFXQFRNMFJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methyl-1,3-thiazole-5-carbonitrile hydrochloride
• IUPAC Traditional name: 2-amino-4-methyl-1,3-thiazole-5-carbonitrile hydrochloride
• Synonyms: 2-amino-4-methyl-1,3-thiazole-5-carbonitrile hydrochloride

Database IDs

• PubChem SID: 164304731
• PubChem CID: 71758598

CALCULATED PROPERTIES

• Acid pKa: 16.130362
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6066551
• LogD (pH = 7.4): 0.6072607
• Log P: 0.60726845
• Molar Refractivity: 35.5373 cm^3
• Polarizability: 12.90768 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 0.506

Product Information

• Purity: 95%