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

• ChemBase ID: 264578
• Molecular Formular: C6H7NO2S
• Molecular Mass: 157.19028
• Monoisotopic Mass: 157.01974947
• SMILES: n1c(csc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1cscn1
• InChI: InChI=1S/C6H7NO2S/c8-6(9)2-1-5-3-10-4-7-5/h3-4H,1-2H2,(H,8,9)
• InChIKey: FKMVNXSTIGKBCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11180958
• PubChem SID: 164320488
• PubChem CID: 43142377

CALCULATED PROPERTIES

• Acid pKa: 4.0637627
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.98447
• LogD (pH = 7.4): -2.6052566
• Log P: 0.38307625
• Molar Refractivity: 36.7512 cm^3
• Polarizability: 14.248315 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 0.247

Product Information

• Purity: 95%