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

• ChemBase ID: 145837
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: c1c[n+](ccc1CO)[O-]
• Canonical SMILES: OCc1cc[n+](cc1)[O-]
• InChI: InChI=1S/C6H7NO2/c8-5-6-1-3-7(9)4-2-6/h1-4,8H,5H2
• InChIKey: ZJGXPKKVSNSGRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)pyridin-1-ium-1-olate
• IUPAC Traditional name: 4-(hydroxymethyl)pyridin-1-ium-1-olate
• Synonyms: 4-Pyridinemethanol N-oxide; 4-Pyridylcarbinol N-oxide; 4-吡啶甲醇 N-氧化物; 4-吡啶基甲醇 N-氧化物

Database IDs

• CAS Number: 22346-75-4
• EC Number: 244-926-5
• MDL Number: MFCD00006211
• PubChem SID: 162240039; 24898794
• PubChem CID: 89666

CALCULATED PROPERTIES

• Acid pKa: 14.619655
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2719437
• LogD (pH = 7.4): -1.2719334
• Log P: -1.2719333
• Molar Refractivity: 34.4065 cm^3
• Polarizability: 12.371332 Å^3
• Polar Surface Area: 45.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-127 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 98%
• Empirical Formula (Hill Notation): C6H7NO2

DETAILS

Sigma Aldrich - P67609

Packaging
1, 5 g in glass bottle