dimethyl-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 59896
• Molecular Formular: C6H7NO2S
• Molecular Mass: 157.19028
• Monoisotopic Mass: 157.01974947
• SMILES: c1(nc(sc1C)C)C(=O)O
• Canonical SMILES: Cc1sc(c(n1)C(=O)O)C
• InChI: InChI=1S/C6H7NO2S/c1-3-5(6(8)9)7-4(2)10-3/h1-2H3,(H,8,9)
• InChIKey: AFHYBEFNQLGRFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: dimethyl-1,3-thiazole-4-carboxylic acid
• Synonyms: 2,5-Dimethyl-1,3-thiazole-4-carboxylic acid

Database IDs

• CAS Number: 113366-73-7
• MDL Number: MFCD09881001
• PubChem SID: 162064659
• PubChem CID: 13835313

CALCULATED PROPERTIES

• Acid pKa: 3.1673472
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0096762
• LogD (pH = 7.4): -2.0290046
• Log P: 1.1817195
• Molar Refractivity: 37.6476 cm^3
• Polarizability: 14.095849 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 1.529

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%