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

• ChemBase ID: 68411
• Molecular Formular: C5H5NO3S
• Molecular Mass: 159.1631
• Monoisotopic Mass: 158.99901403
• SMILES: s1c(nc(c1C(=O)O)C)O
• Canonical SMILES: Oc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C5H5NO3S/c1-2-3(4(7)8)10-5(9)6-2/h1H3,(H,6,9)(H,7,8)
• InChIKey: NVHAAIMFHOSMHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-hydroxy-4-methyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-Hydroxy-4-methylthiazole-5-carboxylic acid

Database IDs

• CAS Number: 875237-46-0
• MDL Number: MFCD14706171
• PubChem SID: 162034142
• PubChem CID: 17977183

CALCULATED PROPERTIES

• Acid pKa: 3.0766525
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4581379
• LogD (pH = 7.4): -2.534041
• Log P: 0.93411577
• Molar Refractivity: 34.3524 cm^3
• Polarizability: 13.074025 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%