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

• ChemBase ID: 251794
• Molecular Formular: C12H11NO3S
• Molecular Mass: 249.28564
• Monoisotopic Mass: 249.04596422
• SMILES: n1c(csc1C)COc1cc(C(=O)O)ccc1
• Canonical SMILES: Cc1scc(n1)COc1cccc(c1)C(=O)O
• InChI: InChI=1S/C12H11NO3S/c1-8-13-10(7-17-8)6-16-11-4-2-3-9(5-11)12(14)15/h2-5,7H,6H2,1H3,(H,14,15)
• InChIKey: AKSSOQQGEAWRTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07692306
• PubChem SID: 164307704
• PubChem CID: 7131859

CALCULATED PROPERTIES

• Acid pKa: 3.861682
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3942989
• LogD (pH = 7.4): -1.1838788
• Log P: 1.8605453
• Molar Refractivity: 63.5169 cm^3
• Polarizability: 24.35181 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 2.635

Product Information

• Purity: 95%