(1R,5S,7r)-tricyclo[3.3.1.0^{3,7}]nonane-3-carboxylic acid

• ChemBase ID: 77221
• Molecular Formular: C10H14O2
• Molecular Mass: 166.21696
• Monoisotopic Mass: 166.09937969
• SMILES: [C@H]12C[C@H]3CC1(C[C@@H](C2)C3)C(=O)O
• Canonical SMILES: OC(=O)C12C[C@H]3C[C@H]2C[C@@H](C1)C3
• InChI: InChI=1S/C10H14O2/c11-9(12)10-4-6-1-7(5-10)3-8(10)2-6/h6-8H,1-5H2,(H,11,12)
• InChIKey: RXUUYFUQAGICCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,7r)-tricyclo[3.3.1.0^{3,7}]nonane-3-carboxylic acid
• IUPAC Traditional name: (1R,5S,7r)-tricyclo[3.3.1.0^{3,7}]nonane-3-carboxylic acid
• Synonyms: 3-Noradamantanecarboxylic acid

Database IDs

• CAS Number: 16200-53-6
• MDL Number: MFCD00213463
• PubChem SID: 162042094
• PubChem CID: 11887834

CALCULATED PROPERTIES

• Acid pKa: 4.5454574
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.93609154
• LogD (pH = 7.4): -0.8366595
• Log P: 1.9352076
• Molar Refractivity: 43.7873 cm^3
• Polarizability: 17.487417 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-107°C

Safety Information

• Storage Warning: Irritant