6-methoxy-5-nitropyridine-2-carboxylic acid

• ChemBase ID: 293193
• Molecular Formular: C7H6N2O5
• Molecular Mass: 198.13294
• Monoisotopic Mass: 198.0276713
• SMILES: O=C(O)c1nc(OC)c([N+](=O)[O-])cc1
• Canonical SMILES: COc1nc(ccc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C7H6N2O5/c1-14-6-5(9(12)13)3-2-4(8-6)7(10)11/h2-3H,1H3,(H,10,11)
• InChIKey: USBYKQLQDLTNGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-5-nitropyridine-2-carboxylic acid
• IUPAC Traditional name: 6-methoxy-5-nitropyridine-2-carboxylic acid
• Synonyms: 6-Methoxy-5-nitropicolinic acid

Database IDs

• CAS Number: 475272-62-9
• MDL Number: MFCD18261308
• PubChem SID: 180678724
• PubChem CID: 22565233

CALCULATED PROPERTIES

• Acid pKa: 3.1511612
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1472723
• LogD (pH = 7.4): -2.277871
• Log P: 1.1757771
• Molar Refractivity: 43.8825 cm^3
• Polarizability: 16.432682 Å^3
• Polar Surface Area: 102.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%