tricyclo[3.2.1.0^{2,4}]octane-3-carboxylic acid

• ChemBase ID: 18239
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: C12C(C1C(=O)O)C1CC2CC1
• Canonical SMILES: OC(=O)C1C2C1C1CC2CC1
• InChI: InChI=1S/C9H12O2/c10-9(11)8-6-4-1-2-5(3-4)7(6)8/h4-8H,1-3H2,(H,10,11)
• InChIKey: VKCZTBCHTNDVEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tricyclo[3.2.1.0^{2,4}]octane-3-carboxylic acid; tricyclo[3.2.1.0^2,^4]octane-3-carboxylic acid
• IUPAC Traditional name: tricyclo[3.2.1.0^{2,4}]octane-3-carboxylic acid; tricyclo[3.2.1.0^2,^4]octane-3-carboxylic acid
• Synonyms: Tricyclo[3.2.1.0*2,4*]octane-3-carboxylic acid; tricyclo[3.2.1.0~2,4~]octane-3-carboxylic acid; tricyclo[3.2.1.0^{2,4}]octane-3-carboxylic acid

Database IDs

• CAS Number: 37399-09-0
• MDL Number: MFCD08056150
• PubChem SID: 160981546
• PubChem CID: 253321

CALCULATED PROPERTIES

• Acid pKa: 4.5001683
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.18168497
• LogD (pH = 7.4): -1.5872014
• Log P: 1.2216438
• Molar Refractivity: 39.2339 cm^3
• Polarizability: 15.654215 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 2.097

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%