methyl 4,6-dihydroxy-5-nitropyridine-3-carboxylate

• ChemBase ID: 45153
• Molecular Formular: C7H6N2O6
• Molecular Mass: 214.13234
• Monoisotopic Mass: 214.02258592
• SMILES: c1([N+](=O)[O-])c(c(C(=O)OC)cnc1O)O
• Canonical SMILES: COC(=O)c1cnc(c(c1O)[N+](=O)[O-])O
• InChI: InChI=1S/C7H6N2O6/c1-15-7(12)3-2-8-6(11)4(5(3)10)9(13)14/h2H,1H3,(H2,8,10,11)
• InChIKey: XFKYOFYOTZRQAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,6-dihydroxy-5-nitropyridine-3-carboxylate
• IUPAC Traditional name: methyl 4,6-dihydroxy-5-nitropyridine-3-carboxylate
• Synonyms: Methyl 4,6-dihydroxy-5-nitronicotinate

Database IDs

• MDL Number: MFCD12922702
• PubChem SID: 162049916
• PubChem CID: 54726711

CALCULATED PROPERTIES

• Acid pKa: 7.3996806
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3310816
• LogD (pH = 7.4): 1.0332001
• Log P: 1.3363614
• Molar Refractivity: 47.5264 cm^3
• Polarizability: 17.297916 Å^3
• Polar Surface Area: 125.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 289 - 292 °C; 289-292°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%