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

• ChemBase ID: 53818
• Molecular Formular: C5H5N3S
• Molecular Mass: 139.1783
• Monoisotopic Mass: 139.02041818
• SMILES: c1(C#N)c(C)nsc1N
• Canonical SMILES: N#Cc1c(N)snc1C
• InChI: InChI=1S/C5H5N3S/c1-3-4(2-6)5(7)9-8-3/h7H2,1H3
• InChIKey: PJQFZPWSFDVYIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 41808-35-9
• MDL Number: MFCD03422694
• PubChem SID: 162058581
• PubChem CID: 1497702

CALCULATED PROPERTIES

• Acid pKa: 16.56277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2588972
• LogD (pH = 7.4): 0.2672876
• Log P: 0.26739565
• Molar Refractivity: 36.1724 cm^3
• Polarizability: 12.905593 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%