methyl 4-(6-amino-5-nitropyridin-3-yl)benzoate

• ChemBase ID: 50738
• Molecular Formular: C13H11N3O4
• Molecular Mass: 273.24414
• Monoisotopic Mass: 273.07495585
• SMILES: c1([N+](=O)[O-])cc(cnc1N)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1cnc(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C13H11N3O4/c1-20-13(17)9-4-2-8(3-5-9)10-6-11(16(18)19)12(14)15-7-10/h2-7H,1H3,(H2,14,15)
• InChIKey: WCNALSCQAIDVFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(6-amino-5-nitropyridin-3-yl)benzoate
• IUPAC Traditional name: methyl 4-(6-amino-5-nitropyridin-3-yl)benzoate
• Synonyms: methyl 4-(6-amino-5-nitro-3-pyridinyl)benzenecarboxylate; Methyl 4-(6-amino-5-nitro-3-pyridinyl)-benzenecarboxylate

Database IDs

• MDL Number: MFCD14560552
• PubChem SID: 162055501
• PubChem CID: 50853275

CALCULATED PROPERTIES

• Acid pKa: 16.475012
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7613728
• LogD (pH = 7.4): 2.7617862
• Log P: 2.7617915
• Molar Refractivity: 73.4012 cm^3
• Polarizability: 27.814005 Å^3
• Polar Surface Area: 111.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 - 247 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%