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

• ChemBase ID: 280007
• Molecular Formular: C14H12BrNO4
• Molecular Mass: 338.15338
• Monoisotopic Mass: 336.99496987
• SMILES: c1(c(cc(c(c1)OCc1cnccc1)OC)Br)C(=O)O
• Canonical SMILES: COc1cc(Br)c(cc1OCc1cccnc1)C(=O)O
• InChI: InChI=1S/C14H12BrNO4/c1-19-12-6-11(15)10(14(17)18)5-13(12)20-8-9-3-2-4-16-7-9/h2-7H,8H2,1H3,(H,17,18)
• InChIKey: ZVLINABGLUWQOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445190
• PubChem SID: 180665538
• PubChem CID: 16228602

CALCULATED PROPERTIES

• Acid pKa: 3.308051
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7589921
• LogD (pH = 7.4): -0.7039503
• Log P: 1.5219799
• Molar Refractivity: 76.3191 cm^3
• Polarizability: 29.29005 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.167

Product Information

• Purity: 95%