2-(3-phenyladamantan-1-yl)acetic acid

• ChemBase ID: 113896
• Molecular Formular: C18H22O2
• Molecular Mass: 270.36608
• Monoisotopic Mass: 270.16197994
• SMILES: C12(CC3(CC(=O)O)CC(C2)CC(C1)C3)c1ccccc1
• Canonical SMILES: OC(=O)CC12CC3CC(C1)CC(C2)(C3)c1ccccc1
• InChI: InChI=1S/C18H22O2/c19-16(20)11-17-7-13-6-14(8-17)10-18(9-13,12-17)15-4-2-1-3-5-15/h1-5,13-14H,6-12H2,(H,19,20)
• InChIKey: HUDYINFVSMWUNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-phenyladamantan-1-yl)acetic acid
• IUPAC Traditional name: (3-phenyladamantan-1-yl)acetic acid
• Synonyms: (3-Phenyl-1-adamantyl)acetic acid

Database IDs

• PubChem SID: 162106944
• PubChem CID: 2771107

CALCULATED PROPERTIES

• Acid pKa: 4.7821174
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.952963
• LogD (pH = 7.4): 1.1775504
• Log P: 3.7462616
• Molar Refractivity: 77.5076 cm^3
• Polarizability: 30.672651 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.802

Product Information

• Purity: 95+%