5-phenylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid

• ChemBase ID: 71554
• Molecular Formular: C15H16O4
• Molecular Mass: 260.28514
• Monoisotopic Mass: 260.10485899
• SMILES: c1cccc(c1)C1CC2C(C(C(=O)O)C1C2)C(=O)O
• Canonical SMILES: OC(=O)C1C(C(=O)O)C2CC1C(C2)c1ccccc1
• InChI: InChI=1S/C15H16O4/c16-14(17)12-9-6-10(8-4-2-1-3-5-8)11(7-9)13(12)15(18)19/h1-5,9-13H,6-7H2,(H,16,17)(H,18,19)
• InChIKey: FVOPGJHWZNSVSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid
• IUPAC Traditional name: 5-phenylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid
• Synonyms: 5-Phenylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid

Database IDs

• PubChem SID: 162103636
• PubChem CID: 12553359

CALCULATED PROPERTIES

• Acid pKa: 3.979224
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5509469
• LogD (pH = 7.4): -2.398161
• Log P: 2.1994677
• Molar Refractivity: 67.4234 cm^3
• Polarizability: 26.499355 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT