3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzoic acid

• ChemBase ID: 255088
• Molecular Formular: C12H11NO4S
• Molecular Mass: 265.28504
• Monoisotopic Mass: 265.04087884
• SMILES: n1c(csc1)COc1c(cc(C(=O)O)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCc1cscn1)C(=O)O
• InChI: InChI=1S/C12H11NO4S/c1-16-11-4-8(12(14)15)2-3-10(11)17-5-9-6-18-7-13-9/h2-4,6-7H,5H2,1H3,(H,14,15)
• InChIKey: RWJJZLQLLHHPML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzoic acid
• IUPAC Traditional name: 3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzoic acid
• Synonyms: 3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzoic acid

Database IDs

• MDL Number: MFCD08444978
• PubChem SID: 164310998
• PubChem CID: 16228406

CALCULATED PROPERTIES

• Acid pKa: 4.1332736
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.39608926
• LogD (pH = 7.4): -1.2988931
• Log P: 1.780224
• Molar Refractivity: 65.5394 cm^3
• Polarizability: 25.154802 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.777

Product Information

• Purity: 95%