3-(4-methylphenyl)adamantane-1-carboxylic acid

• ChemBase ID: 58492
• Molecular Formular: C18H22O2
• Molecular Mass: 270.36608
• Monoisotopic Mass: 270.16197994
• SMILES: C1C2CC3(CC1CC(C3)(C2)C(=O)O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C12CC3CC(C1)CC(C2)(C3)C(=O)O
• InChI: InChI=1S/C18H22O2/c1-12-2-4-15(5-3-12)17-7-13-6-14(8-17)10-18(9-13,11-17)16(19)20/h2-5,13-14H,6-11H2,1H3,(H,19,20)
• InChIKey: UWPMIBVQZDSYNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)adamantane-1-carboxylic acid
• IUPAC Traditional name: 3-(4-methylphenyl)adamantane-1-carboxylic acid
• Synonyms: 3-(4-Methylphenyl)adamantane-1-carboxylic acid; 3-p-Tolyl-adamantane-1-carboxylic acid

Database IDs

• CAS Number: 56531-69-2
• MDL Number: MFCD00267983
• PubChem SID: 162063255
• PubChem CID: 41912

CALCULATED PROPERTIES

• Acid pKa: 4.6859994
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4518805
• LogD (pH = 7.4): 1.6740181
• Log P: 4.327049
• Molar Refractivity: 77.9996 cm^3
• Polarizability: 30.672047 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 4.372

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%