2-amino-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 17328
• Molecular Formular: C4H4N2O2S
• Molecular Mass: 144.15176
• Monoisotopic Mass: 143.99934838
• SMILES: c1(nc(sc1)N)C(=O)O
• Canonical SMILES: Nc1nc(cs1)C(=O)O
• InChI: InChI=1S/C4H4N2O2S/c5-4-6-2(1-9-4)3(7)8/h1H,(H2,5,6)(H,7,8)
• InChIKey: FCLDUALXSYSMFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-amino-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-Amino-thiazole-4-carboxylic acid; 2-Aminothiazole-4-carboxylic acid; 2-Amino-1,3-thiazole-4-carboxylic acid 97%; 2-amino-1,3-thiazole-4-carboxylic acid

Database IDs

• CAS Number: 40283-41-8; 112539-08-9
• MDL Number: MFCD00859429
• PubChem SID: 160980635
• PubChem CID: 1501882

CALCULATED PROPERTIES

• Acid pKa: 4.0523114
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0531721
• LogD (pH = 7.4): -2.6689665
• Log P: 0.31588343
• Molar Refractivity: 32.3243 cm^3
• Polarizability: 11.801071 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246-248°C
• Partition Coefficient: -0.195
• Hydrophobicity(logP): 0.569

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%