4-[(1,3-thiazol-2-yl)carbamoyl]butanoic acid

• ChemBase ID: 11008
• Molecular Formular: C8H10N2O3S
• Molecular Mass: 214.2416
• Monoisotopic Mass: 214.04121319
• SMILES: c1csc(n1)NC(=O)CCCC(=O)O
• Canonical SMILES: O=C(Nc1nccs1)CCCC(=O)O
• InChI: InChI=1S/C8H10N2O3S/c11-6(2-1-3-7(12)13)10-8-9-4-5-14-8/h4-5H,1-3H2,(H,12,13)(H,9,10,11)
• InChIKey: KIGCPAJFAFXJHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1,3-thiazol-2-yl)carbamoyl]butanoic acid
• IUPAC Traditional name: 4-[(1,3-thiazol-2-yl)carbamoyl]butanoic acid
• Synonyms: 4-(Thiazol-2-ylcarbamoyl)-butyric acid

Database IDs

• CAS Number: 100377-67-1
• MDL Number: MFCD00030450
• PubChem SID: 160974315
• PubChem CID: 719801

CALCULATED PROPERTIES

• Acid pKa: 3.9506981
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.73366123
• LogD (pH = 7.4): -2.3635237
• Log P: 0.82343036
• Molar Refractivity: 51.097 cm^3
• Polarizability: 19.208384 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false