5-(adamantan-1-yl)-2-hydroxybenzoic acid

• ChemBase ID: 113106
• Molecular Formular: C17H20O3
• Molecular Mass: 272.3389
• Monoisotopic Mass: 272.1412445
• SMILES: C12(c3cc(C(=O)O)c(cc3)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: OC(=O)c1cc(ccc1O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C17H20O3/c18-15-2-1-13(6-14(15)16(19)20)17-7-10-3-11(8-17)5-12(4-10)9-17/h1-2,6,10-12,18H,3-5,7-9H2,(H,19,20)
• InChIKey: KUCGAGONGXZTOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(adamantan-1-yl)-2-hydroxybenzoic acid
• IUPAC Traditional name: 5-(adamantan-1-yl)-2-hydroxybenzoic acid
• Synonyms: 5-Adamantan-1-yl-2-hydroxy-benzoic acid

Database IDs

• CAS Number: 126145-51-5
• PubChem SID: 162097690
• PubChem CID: 64601

CALCULATED PROPERTIES

• Acid pKa: 2.7670784
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6565474
• LogD (pH = 7.4): 0.8293703
• Log P: 4.3259053
• Molar Refractivity: 76.0032 cm^3
• Polarizability: 29.409458 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.727

Product Information

• Purity: 95+%