2-[(adamantan-1-yl)carbamoyl]benzoic acid

• ChemBase ID: 113167
• Molecular Formular: C18H21NO3
• Molecular Mass: 299.36424
• Monoisotopic Mass: 299.15214354
• SMILES: C(=O)(c1c(C(=O)O)cccc1)NC12CC3CC(C2)CC(C1)C3
• Canonical SMILES: O=C(c1ccccc1C(=O)O)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C18H21NO3/c20-16(14-3-1-2-4-15(14)17(21)22)19-18-8-11-5-12(9-18)7-13(6-11)10-18/h1-4,11-13H,5-10H2,(H,19,20)(H,21,22)
• InChIKey: AFSWJINXXOSCFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(adamantan-1-yl)carbamoyl]benzoic acid
• IUPAC Traditional name: 2-[(adamantan-1-yl)carbamoyl]benzoic acid
• Synonyms: N-Adamantan-1-yl-phthalamic acid

Database IDs

• CAS Number: 26878-89-7
• MDL Number: MFCD01791147
• PubChem SID: 162097626
• PubChem CID: 2769946

CALCULATED PROPERTIES

• Acid pKa: 3.6627166
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.96142095
• LogD (pH = 7.4): -0.523681
• Log P: 2.7965515
• Molar Refractivity: 82.9061 cm^3
• Polarizability: 31.72649 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.524
• Hydrophobicity(logP): 2.485

Product Information

• Purity: 95%; 95+%