3-[(1,3-thiazol-2-yl)carbamoyl]propanoic acid

• ChemBase ID: 11000
• Molecular Formular: C7H8N2O3S
• Molecular Mass: 200.21502
• Monoisotopic Mass: 200.02556313
• SMILES: c1nc(sc1)NC(=O)CCC(=O)O
• Canonical SMILES: O=C(Nc1nccs1)CCC(=O)O
• InChI: InChI=1S/C7H8N2O3S/c10-5(1-2-6(11)12)9-7-8-3-4-13-7/h3-4H,1-2H2,(H,11,12)(H,8,9,10)
• InChIKey: SVMGZMBKMJRZLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1,3-thiazol-2-yl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(1,3-thiazol-2-yl)carbamoyl]propanoic acid
• Synonyms: 4-oxo-4-(1,3-thiazol-2-ylamino)butanoic acid; N-Thiazol-2-ylsuccinamic acid

Database IDs

• CAS Number: 19692-00-3
• MDL Number: MFCD00159785
• PubChem SID: 160974307
• PubChem CID: 255363

CALCULATED PROPERTIES

• Acid pKa: 3.7876387
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3356236
• LogD (pH = 7.4): -2.8894832
• Log P: 0.37886173
• Molar Refractivity: 46.496 cm^3
• Polarizability: 17.399292 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 257 - 259°C
• Hydrophobicity(logP): 0.18

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%