4-carboxypyridin-1-ium-1-olate

• ChemBase ID: 76873
• Molecular Formular: C6H5NO3
• Molecular Mass: 139.1088
• Monoisotopic Mass: 139.02694303
• SMILES: [n+]1(ccc(cc1)C(=O)O)[O-]
• Canonical SMILES: OC(=O)c1cc[n+](cc1)[O-]
• InChI: InChI=1S/C6H5NO3/c8-6(9)5-1-3-7(10)4-2-5/h1-4H,(H,8,9)
• InChIKey: QCWTWMJMLSKQCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-carboxypyridin-1-ium-1-olate
• IUPAC Traditional name: 4-carboxypyridin-1-ium-1-olate; isonicotinic acid N-oxide
• Synonyms: 4-Carboxypyridine 1-oxide; Pyridine-4-carboxylic acid N-oxide; Isonicotinic acid N-oxide; Isonicotinic acid N-oxide; 异烟酸 N-氧化物

Database IDs

• CAS Number: 13602-12-5
• EC Number: 237-086-6
• MDL Number: MFCD00006209
• Beilstein Number: 119571
• PubChem SID: 162041775; 24851255
• PubChem CID: 26130

CALCULATED PROPERTIES

• Acid pKa: 3.0926712
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2251852
• LogD (pH = 7.4): -4.3096185
• Log P: -0.84700066
• Molar Refractivity: 34.4696 cm^3
• Polarizability: 12.331442 Å^3
• Polar Surface Area: 64.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268-271°C; 270-271 °C(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 99%
• Empirical Formula (Hill Notation): C6H5NO3

DETAILS

Sigma Aldrich - 187135

Packaging
10 g in glass bottle