methyl 4-nitro-3-(piperidin-1-yl)benzoate

• ChemBase ID: 54660
• Molecular Formular: C13H16N2O4
• Molecular Mass: 264.27714
• Monoisotopic Mass: 264.111007
• SMILES: c1([N+](=O)[O-])c(N2CCCCC2)cc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(c(c1)N1CCCCC1)[N+](=O)[O-]
• InChI: InChI=1S/C13H16N2O4/c1-19-13(16)10-5-6-11(15(17)18)12(9-10)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3
• InChIKey: GTVOKHKXEHXEHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-nitro-3-(piperidin-1-yl)benzoate
• IUPAC Traditional name: methyl 4-nitro-3-(piperidin-1-yl)benzoate
• Synonyms: Methyl 4-nitro-3-(piperidin-1-yl)benzoate

Database IDs

• MDL Number: MFCD18651769
• PubChem SID: 162059423
• PubChem CID: 53396401

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8751123
• LogD (pH = 7.4): 2.8751168
• Log P: 2.875117
• Molar Refractivity: 71.9786 cm^3
• Polarizability: 26.28479 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97 °C; 95-97°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%