2-{[(4-methoxyphenyl)methyl]amino}-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 60064
• Molecular Formular: C13H14N2O3S
• Molecular Mass: 278.32686
• Monoisotopic Mass: 278.07251332
• SMILES: c1(c(nc(s1)NCc1ccc(cc1)OC)C)C(=O)O
• Canonical SMILES: COc1ccc(cc1)CNc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C13H14N2O3S/c1-8-11(12(16)17)19-13(15-8)14-7-9-3-5-10(18-2)6-4-9/h3-6H,7H2,1-2H3,(H,14,15)(H,16,17)
• InChIKey: YQXJVEMIWVAHHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-methoxyphenyl)methyl]amino}-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-{[(4-methoxyphenyl)methyl]amino}-4-methyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-((4-methoxybenzyl)amino)-4-methylthiazole-5-carboxylic acid; 2-[(4-Methoxybenzyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD08164622
• PubChem SID: 162025805
• PubChem CID: 9149294

CALCULATED PROPERTIES

• Log P: 2.277261
• Molar Refractivity: 73.6411 cm^3
• Polarizability: 27.35695 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.9020848
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6612502
• LogD (pH = 7.4): -0.94166934

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false