3-(3,4-dimethylphenyl)adamantane-1-carboxylic acid

• ChemBase ID: 230786
• Molecular Formular: C19H24O2
• Molecular Mass: 284.39266
• Monoisotopic Mass: 284.17763001
• SMILES: C12(CC3(c4cc(c(cc4)C)C)CC(C2)CC(C1)C3)C(=O)O
• Canonical SMILES: OC(=O)C12CC3CC(C1)CC(C2)(C3)c1ccc(c(c1)C)C
• InChI: InChI=1S/C19H24O2/c1-12-3-4-16(5-13(12)2)18-7-14-6-15(8-18)10-19(9-14,11-18)17(20)21/h3-5,14-15H,6-11H2,1-2H3,(H,20,21)
• InChIKey: OSUAHUMJPBHFKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethylphenyl)adamantane-1-carboxylic acid
• IUPAC Traditional name: 3-(3,4-dimethylphenyl)adamantane-1-carboxylic acid
• Synonyms: 3-(3,4-Dimethyl-phenyl)-adamantane-1-carboxylic acid

Database IDs

• CAS Number: 56531-57-8
• MDL Number: MFCD01674000
• PubChem SID: 164286696
• PubChem CID: 41911

CALCULATED PROPERTIES

• Acid pKa: 4.7485247
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.018859
• LogD (pH = 7.4): 2.2420409
• Log P: 4.8404703
• Molar Refractivity: 83.0408 cm^3
• Polarizability: 32.437084 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.821

Product Information

• Purity: 95%