5-bromo-3-methoxy-2-(pyridin-4-ylmethoxy)benzoic acid

• ChemBase ID: 279814
• Molecular Formular: C14H12BrNO4
• Molecular Mass: 338.15338
• Monoisotopic Mass: 336.99496987
• SMILES: c1(c(c(cc(c1)Br)OC)OCc1ccncc1)C(=O)O
• Canonical SMILES: COc1cc(Br)cc(c1OCc1ccncc1)C(=O)O
• InChI: InChI=1S/C14H12BrNO4/c1-19-12-7-10(15)6-11(14(17)18)13(12)20-8-9-2-4-16-5-3-9/h2-7H,8H2,1H3,(H,17,18)
• InChIKey: RZISBENJZZKLMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-methoxy-2-(pyridin-4-ylmethoxy)benzoic acid
• IUPAC Traditional name: 5-bromo-3-methoxy-2-(pyridin-4-ylmethoxy)benzoic acid
• Synonyms: 5-bromo-3-methoxy-2-(pyridin-4-ylmethoxy)benzoic acid

Database IDs

• CAS Number: 923852-07-7
• MDL Number: MFCD08444933
• PubChem SID: 164335724
• PubChem CID: 16228366

CALCULATED PROPERTIES

• Acid pKa: 3.3108354
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8879064
• LogD (pH = 7.4): -0.6193076
• Log P: 1.4828329
• Molar Refractivity: 76.3191 cm^3
• Polarizability: 29.28951 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.387

Product Information

• Purity: 95%; 95+%