3-phenyladamantane-1-carboxylic acid

• ChemBase ID: 228327
• Molecular Formular: C17H20O2
• Molecular Mass: 256.3395
• Monoisotopic Mass: 256.14632988
• SMILES: C12(CC3(CC(C2)CC(C1)C3)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C12CC3CC(C1)CC(C2)(C3)c1ccccc1
• InChI: InChI=1S/C17H20O2/c18-15(19)17-9-12-6-13(10-17)8-16(7-12,11-17)14-4-2-1-3-5-14/h1-5,12-13H,6-11H2,(H,18,19)
• InChIKey: APWLCUAAISKVPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyladamantane-1-carboxylic acid
• IUPAC Traditional name: 3-phenyladamantane-1-carboxylic acid
• Synonyms: 3-Phenyl-adamantane-1-carboxylic acid; 3-phenyladamantane-1-carboxylic acid

Database IDs

• CAS Number: 37589-22-3
• MDL Number: MFCD01673970
• PubChem SID: 164284237
• PubChem CID: 37791

CALCULATED PROPERTIES

• Acid pKa: 4.6160583
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8773448
• LogD (pH = 7.4): 1.1007324
• Log P: 3.8136275
• Molar Refractivity: 72.9584 cm^3
• Polarizability: 28.907063 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 3.873

Product Information

• Purity: 95%