6-(adamantan-1-yl)naphthalen-2-ol

• ChemBase ID: 60142
• Molecular Formular: C20H22O
• Molecular Mass: 278.38808
• Monoisotopic Mass: 278.16706532
• SMILES: C1C2CC3CC1CC(C2)(C3)c1ccc2c(c1)ccc(c2)O
• Canonical SMILES: Oc1ccc2c(c1)ccc(c2)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H22O/c21-19-4-2-16-8-18(3-1-17(16)9-19)20-10-13-5-14(11-20)7-15(6-13)12-20/h1-4,8-9,13-15,21H,5-7,10-12H2
• InChIKey: XZRBITOOYQYBPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(adamantan-1-yl)naphthalen-2-ol
• IUPAC Traditional name: 6-(adamantan-1-yl)naphthalen-2-ol
• Synonyms: 6-(1-Adamantyl)-2-naphthol

Database IDs

• MDL Number: MFCD19103279
• PubChem SID: 162025883
• PubChem CID: 624183

CALCULATED PROPERTIES

• Acid pKa: 9.78786
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.0077767
• LogD (pH = 7.4): 5.0060353
• Log P: 5.007799
• Molar Refractivity: 85.1972 cm^3
• Polarizability: 34.68053 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false