1-(3-methoxy-4-nitrophenyl)piperidine-4-carboxylic acid

• ChemBase ID: 44614
• Molecular Formular: C13H16N2O5
• Molecular Mass: 280.27654
• Monoisotopic Mass: 280.10592162
• SMILES: c1cc(cc(c1[N+](=O)[O-])OC)N1CCC(CC1)C(=O)O
• Canonical SMILES: COc1cc(ccc1[N+](=O)[O-])N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C13H16N2O5/c1-20-12-8-10(2-3-11(12)15(18)19)14-6-4-9(5-7-14)13(16)17/h2-3,8-9H,4-7H2,1H3,(H,16,17)
• InChIKey: VBGWZNJXSVMSCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxy-4-nitrophenyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(3-methoxy-4-nitrophenyl)piperidine-4-carboxylic acid
• Synonyms: 1-(3-Methoxy-4-nitrophenyl)-4-piperidinecarboxylic acid

Database IDs

• MDL Number: MFCD09972254
• PubChem SID: 162049377
• PubChem CID: 25918859

CALCULATED PROPERTIES

• Acid pKa: 3.5523655
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.0058225845
• LogD (pH = 7.4): -1.4227809
• Log P: 1.9367132
• Molar Refractivity: 72.6564 cm^3
• Polarizability: 26.79717 Å^3
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219 °C; 217-219°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%