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

• ChemBase ID: 71650
• Molecular Formular: C5H6N2O2S
• Molecular Mass: 158.17834
• Monoisotopic Mass: 158.01499844
• SMILES: s1c(c(nc1N)C(=O)O)C
• Canonical SMILES: Nc1sc(c(n1)C(=O)O)C
• InChI: InChI=1S/C5H6N2O2S/c1-2-3(4(8)9)7-5(6)10-2/h1H3,(H2,6,7)(H,8,9)
• InChIKey: BAANOAVDEBKXEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 688064-14-4
• PubChem SID: 162103726
• PubChem CID: 1512698

CALCULATED PROPERTIES

• Acid pKa: 2.4379194
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.57859206
• LogD (pH = 7.4): -2.1023943
• Log P: 0.54569095
• Molar Refractivity: 37.3806 cm^3
• Polarizability: 13.529004 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95+%; 97%