4-(methoxycarbonyl)pyridin-1-ium-1-olate

• ChemBase ID: 12043
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: C(=O)(c1cc[n+](cc1)[O-])OC
• Canonical SMILES: COC(=O)c1cc[n+](cc1)[O-]
• InChI: InChI=1S/C7H7NO3/c1-11-7(9)6-2-4-8(10)5-3-6/h2-5H,1H3
• InChIKey: XSGNXRNOZMUURC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methoxycarbonyl)pyridin-1-ium-1-olate
• IUPAC Traditional name: 4-(methoxycarbonyl)pyridin-1-ium-1-olate
• Synonyms: Methylisonicotinate-N-oxide; 4-(Methoxycarbonyl)pyridine 1-oxide; Methyl pyridine-4-carboxylate N-oxide; 4-(Methoxycarbonyl)pyridine N-oxide; Methyl isonicotinate N-oxide

Database IDs

• CAS Number: 3783-38-8
• MDL Number: MFCD00128856
• PubChem SID: 160975350
• PubChem CID: 236636

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.5011091
• LogD (pH = 7.4): -0.5011066
• Log P: -0.50110656
• Molar Refractivity: 39.2387 cm^3
• Polarizability: 14.382811 Å^3
• Polar Surface Area: 53.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-123°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 97%