2-{bicyclo[2.2.1]heptan-2-yl}acetic acid

• ChemBase ID: 112231
• Molecular Formular: C9H14O2
• Molecular Mass: 154.20626
• Monoisotopic Mass: 154.09937969
• SMILES: OC(=O)CC1CC2CCC1C2
• Canonical SMILES: OC(=O)CC1CC2CC1CC2
• InChI: InChI=1S/C9H14O2/c10-9(11)5-8-4-6-1-2-7(8)3-6/h6-8H,1-5H2,(H,10,11)
• InChIKey: FYHBMPWRHCWNBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{bicyclo[2.2.1]heptan-2-yl}acetic acid
• IUPAC Traditional name: bicyclo[2.2.1]heptan-2-ylacetic acid
• Synonyms: NORBORNYL-2-ACETIC ACID; 2-(bicyclo[2.2.1]heptan-2-yl)acetic acid

Database IDs

• CAS Number: 1007-01-8
• PubChem SID: 162096931
• PubChem CID: 79139

CALCULATED PROPERTIES

• Acid pKa: 4.776199
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9462391
• LogD (pH = 7.4): -0.8294642
• Log P: 1.7445016
• Molar Refractivity: 41.115 cm^3
• Polarizability: 16.371702 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05223056

MP Biomedicals Rare Chemical collection