3-(4-nitrophenyl)adamantane-1-carboxylic acid

• ChemBase ID: 58485
• Molecular Formular: C17H19NO4
• Molecular Mass: 301.33706
• Monoisotopic Mass: 301.13140809
• SMILES: C1C2CC3(CC1CC(C3)(C2)C(=O)O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: OC(=O)C12CC3CC(C1)CC(C2)(C3)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C17H19NO4/c19-15(20)17-8-11-5-12(9-17)7-16(6-11,10-17)13-1-3-14(4-2-13)18(21)22/h1-4,11-12H,5-10H2,(H,19,20)
• InChIKey: JGYFFTQRRDPOIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-nitrophenyl)adamantane-1-carboxylic acid
• IUPAC Traditional name: 3-(4-nitrophenyl)adamantane-1-carboxylic acid
• Synonyms: 3-(4-Nitrophenyl)adamantane-1-carboxylic acid

Database IDs

• CAS Number: 7123-76-4
• MDL Number: MFCD00188065
• PubChem SID: 162063248
• PubChem CID: 2737411

CALCULATED PROPERTIES

• Acid pKa: 3.718027
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9722216
• LogD (pH = 7.4): 0.4554911
• Log P: 3.7536116
• Molar Refractivity: 80.2831 cm^3
• Polarizability: 30.800398 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197-200°C
• Partition Coefficient: 3.264

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%