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

• ChemBase ID: 250382
• Molecular Formular: C18H22O3
• Molecular Mass: 286.36548
• Monoisotopic Mass: 286.15689456
• SMILES: C12(CC3(c4ccc(cc4)OC)CC(C1)CC(C2)C3)C(=O)O
• Canonical SMILES: COc1ccc(cc1)C12CC3CC(C1)CC(C2)(C3)C(=O)O
• InChI: InChI=1S/C18H22O3/c1-21-15-4-2-14(3-5-15)17-7-12-6-13(8-17)10-18(9-12,11-17)16(19)20/h2-5,12-13H,6-11H2,1H3,(H,19,20)
• InChIKey: WFABACNPVFIEPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)adamantane-1-carboxylic acid
• IUPAC Traditional name: 3-(4-methoxyphenyl)adamantane-1-carboxylic acid
• Synonyms: 3-(4-methoxyphenyl)adamantane-1-carboxylic acid

Database IDs

• CAS Number: 56531-56-7
• MDL Number: MFCD00167858
• PubChem SID: 164306292
• PubChem CID: 5200415

CALCULATED PROPERTIES

• Acid pKa: 4.1978974
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3352807
• LogD (pH = 7.4): 0.6210702
• Log P: 3.655956
• Molar Refractivity: 79.4216 cm^3
• Polarizability: 31.42411 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 3.792

Product Information

• Purity: 95%