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

• ChemBase ID: 55981
• Molecular Formular: C17H20O3
• Molecular Mass: 272.3389
• Monoisotopic Mass: 272.1412445
• SMILES: C12(CC3(c4ccc(cc4)O)CC(C1)CC(C2)C3)C(=O)O
• Canonical SMILES: Oc1ccc(cc1)C12CC3CC(C1)CC(C2)(C3)C(=O)O
• InChI: InChI=1S/C17H20O3/c18-14-3-1-13(2-4-14)16-6-11-5-12(7-16)9-17(8-11,10-16)15(19)20/h1-4,11-12,18H,5-10H2,(H,19,20)
• InChIKey: VOIFCTZBZXPLPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 56531-55-6
• MDL Number: MFCD01678008
• PubChem SID: 162060744
• PubChem CID: 64389

CALCULATED PROPERTIES

• Acid pKa: 4.316021
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3004584
• LogD (pH = 7.4): 0.55536485
• Log P: 3.510062
• Molar Refractivity: 74.9393 cm^3
• Polarizability: 29.512943 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.206

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%