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

• ChemBase ID: 31117
• Molecular Formular: C12H11NO3S
• Molecular Mass: 249.28564
• Monoisotopic Mass: 249.04596422
• SMILES: n1c(scc1CC(=O)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1scc(n1)CC(=O)O
• InChI: InChI=1S/C12H11NO3S/c1-16-10-4-2-3-8(5-10)12-13-9(7-17-12)6-11(14)15/h2-5,7H,6H2,1H3,(H,14,15)
• InChIKey: ONHLUKAWQAXVPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06358060
• PubChem SID: 160994424
• PubChem CID: 2081070

CALCULATED PROPERTIES

• Acid pKa: 4.150292
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1453481
• LogD (pH = 7.4): -0.55150646
• Log P: 2.5227363
• Molar Refractivity: 73.7668 cm^3
• Polarizability: 25.114237 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false