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

• ChemBase ID: 117256
• Molecular Formular: C4H5N3OS
• Molecular Mass: 143.167
• Monoisotopic Mass: 143.0153328
• SMILES: c1(nc(sc1)N)C(=O)N
• Canonical SMILES: Nc1scc(n1)C(=O)N
• InChI: InChI=1S/C4H5N3OS/c5-3(8)2-1-9-4(6)7-2/h1H,(H2,5,8)(H2,6,7)
• InChIKey: YSNYFPFEBBRSHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-amino-1,3-thiazole-4-carboxamide
• Synonyms: 2-Amino-1,3-thiazole-4-carboxamide; 2-Amino-thiazole-4-carboxylic acid amide; 2-Aminothiazole-4-carboxamide

Database IDs

• CAS Number: 118452-02-1
• MDL Number: MFCD08689593
• PubChem SID: 162102417
• PubChem CID: 257149

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.27614796
• Log P: -0.27614674
• Molar Refractivity: 34.1465 cm^3
• Polarizability: 12.245403 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.265252
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.27624834

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Partition Coefficient: -0.929
• Hydrophobicity(logP): -0.268

Product Information

• Purity: 95%; 95+%; 97%