ethyl 4-(4-hydroxypiperidin-1-yl)-3-nitrobenzoate

• ChemBase ID: 22148
• Molecular Formular: C14H18N2O5
• Molecular Mass: 294.30312
• Monoisotopic Mass: 294.12157169
• SMILES: c1(ccc(c(c1)[N+](=O)[O-])N1CCC(CC1)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCC(CC1)O
• InChI: InChI=1S/C14H18N2O5/c1-2-21-14(18)10-3-4-12(13(9-10)16(19)20)15-7-5-11(17)6-8-15/h3-4,9,11,17H,2,5-8H2,1H3
• InChIKey: IJKYVSKTYUQAOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(4-hydroxypiperidin-1-yl)-3-nitrobenzoate
• IUPAC Traditional name: ethyl 4-(4-hydroxypiperidin-1-yl)-3-nitrobenzoate
• Synonyms: Ethyl 4-(4-hydroxypiperidin-1-yl)-3-nitrobenzoate; Ethyl 3-Nitro-4-(piperidin-4-ol-1-yl)benzoate

Database IDs

• MDL Number: MFCD09038308
• PubChem SID: 160985455
• PubChem CID: 26597746

CALCULATED PROPERTIES

• Acid pKa: 15.177859
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6996179
• LogD (pH = 7.4): 1.6996183
• Log P: 1.6996183
• Molar Refractivity: 78.3095 cm^3
• Polarizability: 28.779627 Å^3
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77°C

Safety Information

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