2-[4-(adamantan-1-yl)phenoxy]propanoic acid

• ChemBase ID: 257669
• Molecular Formular: C19H24O3
• Molecular Mass: 300.39206
• Monoisotopic Mass: 300.17254463
• SMILES: C12(c3ccc(OC(C(=O)O)C)cc3)CC3CC(C2)CC(C1)C3
• Canonical SMILES: CC(C(=O)O)Oc1ccc(cc1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H24O3/c1-12(18(20)21)22-17-4-2-16(3-5-17)19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,12-15H,6-11H2,1H3,(H,20,21)
• InChIKey: GABFCYXGNGRLDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(adamantan-1-yl)phenoxy]propanoic acid
• IUPAC Traditional name: 2-[4-(adamantan-1-yl)phenoxy]propanoic acid
• Synonyms: 2-[4-(1-adamantyl)phenoxy]propanoic acid

Database IDs

• MDL Number: MFCD09043311
• PubChem SID: 164313579
• PubChem CID: 16771014

CALCULATED PROPERTIES

• Acid pKa: 3.7185175
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4300478
• LogD (pH = 7.4): 0.913046
• Log P: 4.2109637
• Molar Refractivity: 83.8078 cm^3
• Polarizability: 33.187134 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 5.127

Product Information

• Purity: 95%