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

• ChemBase ID: 254900
• Molecular Formular: C13H13NO4S
• Molecular Mass: 279.31162
• Monoisotopic Mass: 279.0565289
• SMILES: n1c(csc1C)COc1c(cc(C(=O)O)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCc1csc(n1)C)C(=O)O
• InChI: InChI=1S/C13H13NO4S/c1-8-14-10(7-19-8)6-18-11-4-3-9(13(15)16)5-12(11)17-2/h3-5,7H,6H2,1-2H3,(H,15,16)
• InChIKey: DEHOKLORVVDRPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445235
• PubChem SID: 164310810
• PubChem CID: 16228640

CALCULATED PROPERTIES

• Acid pKa: 4.1435776
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.518471
• LogD (pH = 7.4): -1.175977
• Log P: 1.7306101
• Molar Refractivity: 69.9801 cm^3
• Polarizability: 26.902819 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 2.276

Product Information

• Purity: 95%