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

• ChemBase ID: 261328
• Molecular Formular: C6H7NO2S
• Molecular Mass: 157.19028
• Monoisotopic Mass: 157.01974947
• SMILES: n1c(scc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1nccs1
• InChI: InChI=1S/C6H7NO2S/c8-6(9)2-1-5-7-3-4-10-5/h3-4H,1-2H2,(H,8,9)
• InChIKey: OJTQVDTVCPIZQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-thiazol-2-yl)propanoic acid
• IUPAC Traditional name: 3-(1,3-thiazol-2-yl)propanoic acid
• Synonyms: 3-(1,3-thiazol-2-yl)propanoic acid; 3-Thiazol-2-yl-propionic acid; 3-(2-Thiazolyl)propionic acid

Database IDs

• CAS Number: 144163-65-5
• MDL Number: MFCD02683062
• PubChem SID: 164317238
• PubChem CID: 2760609

CALCULATED PROPERTIES

• Acid pKa: 4.053082
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0326873
• LogD (pH = 7.4): -2.6349936
• Log P: 0.32001
• Molar Refractivity: 36.6004 cm^3
• Polarizability: 14.249589 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 0.247

Product Information

• Purity: 95%; 95+%; 97%