3-[(2-amino-1,3-thiazol-5-yl)methyl]benzoic acid

• ChemBase ID: 267271
• Molecular Formular: C11H10N2O2S
• Molecular Mass: 234.2743
• Monoisotopic Mass: 234.04629857
• SMILES: c1(ncc(s1)Cc1cc(C(=O)O)ccc1)N
• Canonical SMILES: Nc1ncc(s1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C11H10N2O2S/c12-11-13-6-9(16-11)5-7-2-1-3-8(4-7)10(14)15/h1-4,6H,5H2,(H2,12,13)(H,14,15)
• InChIKey: GPZBWIDDZJBVSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-amino-1,3-thiazol-5-yl)methyl]benzoic acid
• IUPAC Traditional name: 3-[(2-amino-1,3-thiazol-5-yl)methyl]benzoic acid
• Synonyms: 3-[(2-amino-1,3-thiazol-5-yl)methyl]benzoic acid

Database IDs

• MDL Number: MFCD11204147
• PubChem SID: 164323181
• PubChem CID: 29082108

CALCULATED PROPERTIES

• Acid pKa: 4.0296907
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.98440766
• LogD (pH = 7.4): -0.57113355
• Log P: 1.2088208
• Molar Refractivity: 62.3716 cm^3
• Polarizability: 22.960297 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 2.039

Product Information

• Purity: 95%