1-(3-nitropyridin-2-yl)piperidine-4-carboxylic acid

• ChemBase ID: 22076
• Molecular Formular: C11H13N3O4
• Molecular Mass: 251.23862
• Monoisotopic Mass: 251.09060591
• SMILES: c1ccc(c(n1)N1CCC(CC1)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ncccc1[N+](=O)[O-]
• InChI: InChI=1S/C11H13N3O4/c15-11(16)8-3-6-13(7-4-8)10-9(14(17)18)2-1-5-12-10/h1-2,5,8H,3-4,6-7H2,(H,15,16)
• InChIKey: QGAAHRDLCVCDAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-nitropyridin-2-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(3-nitropyridin-2-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(3-Nitropyridin-2-yl)piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD06208521
• PubChem SID: 160985383
• PubChem CID: 16788087

CALCULATED PROPERTIES

• Molar Refractivity: 64.3498 cm^3
• Polarizability: 23.407274 Å^3
• Polar Surface Area: 99.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.3956738
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6959294
• LogD (pH = 7.4): -1.9512455
• Log P: 1.1554489

PROPERTIES

Physical Property

• Melting Point: 101-103°C

Safety Information

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