4-[(adamantan-1-ylformamido)methyl]benzoic acid

• ChemBase ID: 250000
• Molecular Formular: C19H23NO3
• Molecular Mass: 313.39082
• Monoisotopic Mass: 313.1677936
• SMILES: C12(C(=O)NCc3ccc(C(=O)O)cc3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(C12CC3CC(C2)CC(C1)C3)NCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H23NO3/c21-17(22)16-3-1-12(2-4-16)11-20-18(23)19-8-13-5-14(9-19)7-15(6-13)10-19/h1-4,13-15H,5-11H2,(H,20,23)(H,21,22)
• InChIKey: MWRRKIOCVXHVSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(adamantan-1-ylformamido)methyl]benzoic acid
• IUPAC Traditional name: 4-[(adamantan-1-ylformamido)methyl]benzoic acid
• Synonyms: 4-{[(1-adamantylcarbonyl)amino]methyl}benzoic acid

Database IDs

• MDL Number: MFCD07330843
• PubChem SID: 164305910
• PubChem CID: 4962855

CALCULATED PROPERTIES

• Acid pKa: 4.065503
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7315896
• LogD (pH = 7.4): 0.05809556
• Log P: 3.1785657
• Molar Refractivity: 86.976 cm^3
• Polarizability: 33.772995 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 3.352

Product Information

• Purity: 95%