3,5-dimethoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoic acid

• ChemBase ID: 280011
• Molecular Formular: C14H15NO5S
• Molecular Mass: 309.3376
• Monoisotopic Mass: 309.06709359
• SMILES: n1c(csc1C)COc1c(cc(C(=O)O)cc1OC)OC
• Canonical SMILES: COc1cc(cc(c1OCc1csc(n1)C)OC)C(=O)O
• InChI: InChI=1S/C14H15NO5S/c1-8-15-10(7-21-8)6-20-13-11(18-2)4-9(14(16)17)5-12(13)19-3/h4-5,7H,6H2,1-3H3,(H,16,17)
• InChIKey: HFVCZYPGHILRIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoic acid
• IUPAC Traditional name: 3,5-dimethoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoic acid
• Synonyms: 3,5-dimethoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoic acid

Database IDs

• MDL Number: MFCD08445198
• PubChem SID: 180665542
• PubChem CID: 16228611

CALCULATED PROPERTIES

• Acid pKa: 3.9282293
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.1463553
• LogD (pH = 7.4): -1.464231
• Log P: 1.5533193
• Molar Refractivity: 76.4433 cm^3
• Polarizability: 29.457666 Å^3
• Polar Surface Area: 77.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.868

Product Information

• Purity: 95%