3-carboxypyridin-1-ium-1-olate

• ChemBase ID: 111810
• Molecular Formular: C6H5NO3
• Molecular Mass: 139.1088
• Monoisotopic Mass: 139.02694303
• SMILES: OC(=O)c1c[n+]([O-])ccc1
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)O
• InChI: InChI=1S/C6H5NO3/c8-6(9)5-2-1-3-7(10)4-5/h1-4H,(H,8,9)
• InChIKey: FJCFFCXMEXZEIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-carboxypyridin-1-ium-1-olate
• IUPAC Traditional name: 3-carboxypyridin-1-ium-1-olate
• Synonyms: NICOTINIC ACID-N-OXIDE; 3-carboxypyridine 1-oxide; Nicotinic acid N-oxide; 烟酸 N-氧化物

Database IDs

• CAS Number: 2398-81-4
• EC Number: 219-265-0
• MDL Number: MFCD00006201
• Beilstein Number: 115860
• PubChem SID: 24846725; 162097104
• PubChem CID: 16976

CALCULATED PROPERTIES

• Acid pKa: 2.7636368
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.5200672
• LogD (pH = 7.4): -4.343849
• Log P: -0.84700066
• Molar Refractivity: 34.8468 cm^3
• Polarizability: 12.331488 Å^3
• Polar Surface Area: 62.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254-255 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3
• Safety Statements: 22-24/25
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (T); 99%
• Grade: purum
• Empirical Formula (Hill Notation): C6H5NO3

DETAILS

MP Biomedicals - 05221121

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 106194

Packaging
25, 100 g in poly bottle