3-(2-methyl-1,3-thiazol-4-yl)propanoic acid

• ChemBase ID: 274034
• Molecular Formular: C7H9NO2S
• Molecular Mass: 171.21686
• Monoisotopic Mass: 171.03539953
• SMILES: n1c(scc1CCC(=O)O)C
• Canonical SMILES: Cc1nc(cs1)CCC(=O)O
• InChI: InChI=1S/C7H9NO2S/c1-5-8-6(4-11-5)2-3-7(9)10/h4H,2-3H2,1H3,(H,9,10)
• InChIKey: SPBAABAULWQNHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1,3-thiazol-4-yl)propanoic acid
• IUPAC Traditional name: 3-(2-methyl-1,3-thiazol-4-yl)propanoic acid
• Synonyms: 3-(2-methyl-1,3-thiazol-4-yl)propanoic acid

Database IDs

• MDL Number: MFCD16301361
• PubChem SID: 164329944
• PubChem CID: 19697485

CALCULATED PROPERTIES

• Acid pKa: 4.525644
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.55598545
• LogD (pH = 7.4): -2.2704248
• Log P: 0.32137355
• Molar Refractivity: 41.1919 cm^3
• Polarizability: 15.989843 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 0.746

Product Information

• Purity: 95%