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

• ChemBase ID: 22138
• Molecular Formular: C13H16N2O4
• Molecular Mass: 264.27714
• Monoisotopic Mass: 264.111007
• SMILES: c1(ccc(c(c1)C(=O)O)N1CCCC(C1)C)[N+](=O)[O-]
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C13H16N2O4/c1-9-3-2-6-14(8-9)12-5-4-10(15(18)19)7-11(12)13(16)17/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,17)
• InChIKey: QOEMYWHGIQIVQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 937601-72-4
• MDL Number: MFCD01788142
• PubChem SID: 160985445
• PubChem CID: 10635321

CALCULATED PROPERTIES

• Acid pKa: 4.098136
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4785663
• LogD (pH = 7.4): -0.20598225
• Log P: 2.8941958
• Molar Refractivity: 71.6811 cm^3
• Polarizability: 26.041002 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-157°C

Safety Information

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