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

• ChemBase ID: 114849
• Molecular Formular: C5H6N2O2S
• Molecular Mass: 158.17834
• Monoisotopic Mass: 158.01499844
• SMILES: c1(c(snc1C)N)C(=O)O
• Canonical SMILES: OC(=O)c1c(N)snc1C
• InChI: InChI=1S/C5H6N2O2S/c1-2-3(5(8)9)4(6)10-7-2/h6H2,1H3,(H,8,9)
• InChIKey: AQBUEVXOULPURO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-methyl-1,2-thiazole-4-carboxylic acid
• IUPAC Traditional name: 5-amino-3-methyl-1,2-thiazole-4-carboxylic acid
• Synonyms: 5-Amino-3-methyl-isothiazole-4-carboxylic acid; 5-amino-3-methylisothiazole-4-carboxylic acid

Database IDs

• CAS Number: 22131-51-7
• MDL Number: MFCD06376749
• PubChem SID: 162099887
• PubChem CID: 152440

CALCULATED PROPERTIES

• Acid pKa: 2.8397112
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0768852
• LogD (pH = 7.4): -2.5636833
• Log P: -0.2973736
• Molar Refractivity: 37.707 cm^3
• Polarizability: 13.530432 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Partition Coefficient: 0.637
• Hydrophobicity(logP): 0.623

Product Information

• Purity: 95%; 95+%