2-carboxypyridin-1-ium-1-olate

• ChemBase ID: 104524
• Molecular Formular: C6H5NO3
• Molecular Mass: 139.1088
• Monoisotopic Mass: 139.02694303
• SMILES: OC(=O)c1[n+]([O-])cccc1
• Canonical SMILES: OC(=O)c1cccc[n+]1[O-]
• InChI: InChI=1S/C6H5NO3/c8-6(9)5-3-1-2-4-7(5)10/h1-4H,(H,8,9)
• InChIKey: FHYMLBVGNFVFBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-carboxypyridin-1-ium-1-olate
• IUPAC Traditional name: 2-carboxypyridin-1-ium-1-olate
• Synonyms: Picolinic acid N-oxide; PICOLINIC ACID N-OXIDE; 皮考林羧酸N-氧化物

Database IDs

• CAS Number: 824-40-8
• EC Number: 212-528-0
• MDL Number: MFCD00006198
• PubChem SID: 162092239; 24898524
• PubChem CID: 69986

CALCULATED PROPERTIES

• Acid pKa: -2.6530097
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.9383254
• LogD (pH = 7.4): -3.938873
• Log P: -1.6362598
• Molar Refractivity: 34.6928 cm^3
• Polarizability: 12.338837 Å^3
• Polar Surface Area: 62.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 °C (dec.)(lit.)

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H5NO3

DETAILS

MP Biomedicals - 02156252

Purity: 97%

Sigma Aldrich - P43009

Packaging
5, 25, 100 g in glass bottle