bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid

• ChemBase ID: 101055
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: C12C(C(C(C=C1)C2)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C1C2C=CC(C1C(=O)O)C2
• InChI: InChI=1S/C9H10O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h1-2,4-7H,3H2,(H,10,11)(H,12,13)
• InChIKey: NIDNOXCRFUCAKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
• IUPAC Traditional name: bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
• Synonyms: bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid

Database IDs

• CAS Number: 115-28-6; 3813-52-3
• MDL Number: MFCD00152680
• PubChem SID: 162087943
• PubChem CID: 97965

CALCULATED PROPERTIES

• Acid pKa: 3.7430499
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5165888
• LogD (pH = 7.4): -4.4849815
• Log P: 0.41672298
• Molar Refractivity: 43.8964 cm^3
• Polarizability: 16.756788 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 0.147

Product Information

• Purity: 95%; 95+%; 97%