4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoic acid

• ChemBase ID: 228274
• Molecular Formular: C14H18N2O4
• Molecular Mass: 278.30372
• Monoisotopic Mass: 278.12665707
• SMILES: c1([N+](=O)[O-])c(N2CC(CC(C2)C)C)ccc(c1)C(=O)O
• Canonical SMILES: CC1CC(C)CN(C1)c1ccc(cc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C14H18N2O4/c1-9-5-10(2)8-15(7-9)12-4-3-11(14(17)18)6-13(12)16(19)20/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,17,18)
• InChIKey: SZOJBAZUEAQOBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoic acid
• IUPAC Traditional name: 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoic acid
• Synonyms: 4-(3,5-Dimethyl-piperidin-1-yl)-3-nitro-benzoic acid

Database IDs

• MDL Number: MFCD02111687
• PubChem SID: 164284184
• PubChem CID: 3788215

CALCULATED PROPERTIES

• Acid pKa: 4.343083
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0745003
• LogD (pH = 7.4): 0.32770374
• Log P: 3.2591686
• Molar Refractivity: 76.1527 cm^3
• Polarizability: 27.870518 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 4.521

Product Information

• Purity: 95%