2-[(3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid

• ChemBase ID: 276607
• Molecular Formular: C16H20O3
• Molecular Mass: 260.3282
• Monoisotopic Mass: 260.1412445
• SMILES: C1(C(=O)O)(C2CC(C1)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1(CC2CC1CC2)C(=O)O
• InChI: InChI=1S/C16H20O3/c1-19-14-4-2-3-11(8-14)9-16(15(17)18)10-12-5-6-13(16)7-12/h2-4,8,12-13H,5-7,9-10H2,1H3,(H,17,18)
• InChIKey: WUBLOMSOOZKYES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid
• IUPAC Traditional name: 2-[(3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid
• Synonyms: 2-[(3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid

Database IDs

• MDL Number: MFCD17525710
• PubChem SID: 164332517
• PubChem CID: 54594264

CALCULATED PROPERTIES

• Acid pKa: 4.368599
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3719873
• LogD (pH = 7.4): 0.6206073
• Log P: 3.532616
• Molar Refractivity: 72.2001 cm^3
• Polarizability: 28.470808 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 3.598

Product Information

• Purity: 95%