2-amino-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 64486
• Molecular Formular: C4H4N2O2S
• Molecular Mass: 144.15176
• Monoisotopic Mass: 143.99934838
• SMILES: c1(sc(nc1)N)C(=O)O
• Canonical SMILES: Nc1ncc(s1)C(=O)O
• InChI: InChI=1S/C4H4N2O2S/c5-4-6-1-2(9-4)3(7)8/h1H,(H2,5,6)(H,7,8)
• InChIKey: ZFMRDDYYJJCBKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-amino-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-Amino-5-carboxy-1,3-thiazole; 2-Amino-1,3-thiazole-5-carboxylic acid 95%; 2-Aminothiazole-5-carboxylic acid

Database IDs

• CAS Number: 40283-46-3
• MDL Number: MFCD06203554
• PubChem SID: 162030225
• PubChem CID: 315243

CALCULATED PROPERTIES

• Acid pKa: 4.1915874
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1851221
• LogD (pH = 7.4): -2.8495324
• Log P: -0.029095417
• Molar Refractivity: 32.4804 cm^3
• Polarizability: 11.804813 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-184°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%