4-[(4-methyl-1,3-thiazol-2-yl)amino]benzoic acid

• ChemBase ID: 281979
• Molecular Formular: C11H10N2O2S
• Molecular Mass: 234.2743
• Monoisotopic Mass: 234.04629857
• SMILES: c1(nc(cs1)C)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)Nc1scc(n1)C
• InChI: InChI=1S/C11H10N2O2S/c1-7-6-16-11(12-7)13-9-4-2-8(3-5-9)10(14)15/h2-6H,1H3,(H,12,13)(H,14,15)
• InChIKey: VWQMNWDBMGYALO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methyl-1,3-thiazol-2-yl)amino]benzoic acid
• IUPAC Traditional name: 4-[(4-methyl-1,3-thiazol-2-yl)amino]benzoic acid
• Synonyms: 4-[(4-methyl-1,3-thiazol-2-yl)amino]benzoic acid

Database IDs

• MDL Number: MFCD02946200
• PubChem SID: 180667510
• PubChem CID: 2337233

CALCULATED PROPERTIES

• Acid pKa: 4.6233706
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5903671
• LogD (pH = 7.4): -0.18249922
• Log P: 2.364804
• Molar Refractivity: 61.0736 cm^3
• Polarizability: 22.956514 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.325

Product Information

• Purity: 95%