methyl 2-nitro-5-(piperidin-1-yl)benzoate

• ChemBase ID: 43160
• Molecular Formular: C13H16N2O4
• Molecular Mass: 264.27714
• Monoisotopic Mass: 264.111007
• SMILES: c1(c([N+](=O)[O-])ccc(c1)N1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(ccc1[N+](=O)[O-])N1CCCCC1
• InChI: InChI=1S/C13H16N2O4/c1-19-13(16)11-9-10(5-6-12(11)15(17)18)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3
• InChIKey: YMJNFWVGBAEMLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-nitro-5-(piperidin-1-yl)benzoate
• IUPAC Traditional name: methyl 2-nitro-5-(piperidin-1-yl)benzoate
• Synonyms: Methyl 2-nitro-5-piperidinobenzenecarboxylate

Database IDs

• MDL Number: MFCD12025866
• PubChem SID: 162047923
• PubChem CID: 36405088

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8751154
• LogD (pH = 7.4): 2.8751168
• Log P: 2.875117
• Molar Refractivity: 71.9786 cm^3
• Polarizability: 26.285507 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119 °C; 117-119°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%