4-(adamantane-1-amido)benzoic acid

• ChemBase ID: 242838
• Molecular Formular: C18H21NO3
• Molecular Mass: 299.36424
• Monoisotopic Mass: 299.15214354
• SMILES: C12(C(=O)Nc3ccc(C(=O)O)cc3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(C12CC3CC(C2)CC(C1)C3)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H21NO3/c20-16(21)14-1-3-15(4-2-14)19-17(22)18-8-11-5-12(9-18)7-13(6-11)10-18/h1-4,11-13H,5-10H2,(H,19,22)(H,20,21)
• InChIKey: RXUAHMQUGGEWOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(adamantane-1-amido)benzoic acid
• IUPAC Traditional name: 4-(adamantane-1-amido)benzoic acid
• Synonyms: 4-[(1-adamantylcarbonyl)amino]benzoic acid

Database IDs

• CAS Number: 62144-92-7
• MDL Number: MFCD00194231
• PubChem SID: 164298748
• PubChem CID: 4215175

CALCULATED PROPERTIES

• Acid pKa: 4.1594725
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1145463
• LogD (pH = 7.4): 0.4110419
• Log P: 3.471661
• Molar Refractivity: 83.9218 cm^3
• Polarizability: 31.926317 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 284 - 286°C
• Hydrophobicity(logP): 3.857

Product Information

• Purity: 95%