2-[2-(2-methylpropanamido)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 259644
• Molecular Formular: C9H12N2O3S
• Molecular Mass: 228.26818
• Monoisotopic Mass: 228.05686325
• SMILES: c1(NC(=O)C(C)C)nc(CC(=O)O)cs1
• Canonical SMILES: CC(C(=O)Nc1scc(n1)CC(=O)O)C
• InChI: InChI=1S/C9H12N2O3S/c1-5(2)8(14)11-9-10-6(4-15-9)3-7(12)13/h4-5H,3H2,1-2H3,(H,12,13)(H,10,11,14)
• InChIKey: QNOOLSWNJYOGJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-methylpropanamido)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(2-methylpropanamido)-1,3-thiazol-4-yl]acetic acid
• Synonyms: 2-[2-(2-methylpropanamido)-1,3-thiazol-4-yl]acetic acid

Database IDs

• MDL Number: MFCD09048343
• PubChem SID: 164315554
• PubChem CID: 16775912

CALCULATED PROPERTIES

• Acid pKa: 3.9536278
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2670082
• LogD (pH = 7.4): -1.3641614
• Log P: 1.8211197
• Molar Refractivity: 55.7397 cm^3
• Polarizability: 21.020758 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 0.46

Product Information

• Purity: 95%