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

• ChemBase ID: 66882
• Molecular Formular: C4H3N3S
• Molecular Mass: 125.15172
• Monoisotopic Mass: 125.00476811
• SMILES: s1c(nc(c1)C#N)N
• Canonical SMILES: Nc1nc(cs1)C#N
• InChI: InChI=1S/C4H3N3S/c5-1-3-2-8-4(6)7-3/h2H,(H2,6,7)
• InChIKey: YWADAVLEEDKKHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1,3-thiazole-4-carbonitrile
• IUPAC Traditional name: 2-amino-1,3-thiazole-4-carbonitrile
• Synonyms: 2-Amino-4-cyanothiazole; 2-AMinothiazole-4-carbonitrile

Database IDs

• CAS Number: 98027-21-5
• MDL Number: MFCD00233420
• PubChem SID: 162032618
• PubChem CID: 5084183

CALCULATED PROPERTIES

• Acid pKa: 16.20079
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.72930884
• LogD (pH = 7.4): 0.72930914
• Log P: 0.72930914
• Molar Refractivity: 30.7897 cm^3
• Polarizability: 11.160447 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+%; 98%