5-(3-methylpiperidin-1-yl)-2-nitrobenzoic acid

• ChemBase ID: 22514
• Molecular Formular: C13H16N2O4
• Molecular Mass: 264.27714
• Monoisotopic Mass: 264.111007
• SMILES: C(=O)(c1c(ccc(c1)N1CC(CCC1)C)[N+](=O)[O-])O
• Canonical SMILES: CC1CCCN(C1)c1ccc(c(c1)C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C13H16N2O4/c1-9-3-2-6-14(8-9)10-4-5-12(15(18)19)11(7-10)13(16)17/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,17)
• InChIKey: VEHSJMVPIQNXGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methylpiperidin-1-yl)-2-nitrobenzoic acid
• IUPAC Traditional name: 5-(3-methylpiperidin-1-yl)-2-nitrobenzoic acid
• Synonyms: 5-(3-Methylpiperidin-1-yl)-2-nitrobenzoic acid

Database IDs

• MDL Number: MFCD09743729
• PubChem SID: 160985821
• PubChem CID: 43176713

CALCULATED PROPERTIES

• Acid pKa: 3.025641
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.40820464
• LogD (pH = 7.4): -0.5833565
• Log P: 2.8941958
• Molar Refractivity: 71.6811 cm^3
• Polarizability: 26.043602 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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