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

• ChemBase ID: 147506
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: c1cc(c[n+](c1)[O-])CO
• Canonical SMILES: OCc1ccc[n+](c1)[O-]
• InChI: InChI=1S/C6H7NO2/c8-5-6-2-1-3-7(9)4-6/h1-4,8H,5H2
• InChIKey: LQYJAVWWKTWWKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)pyridin-1-ium-1-olate
• IUPAC Traditional name: 3-(hydroxymethyl)pyridin-1-ium-1-olate
• Synonyms: 3-Pyridinemethanol N-oxide; 3-Pyridylcarbinol N-oxide; mepiroxol; 3-吡啶甲醇 N-氧化物; 3-吡啶基甲醇氮氧化物

Database IDs

• CAS Number: 6968-72-5
• EC Number: 230-187-6
• MDL Number: MFCD00006204
• PubChem SID: 162241694; 24851114
• PubChem CID: 71668

CALCULATED PROPERTIES

• Acid pKa: 14.294517
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2719444
• LogD (pH = 7.4): -1.2719336
• Log P: -1.2719333
• Molar Refractivity: 34.0293 cm^3
• Polarizability: 12.371703 Å^3
• Polar Surface Area: 47.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-89 °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

Pharmacology Properties

• Target: Others

Product Information

• Purity: 97%
• Salt Data: Free Base
• Empirical Formula (Hill Notation): C6H7NO2

DETAILS

Sigma Aldrich - 184446

Packaging
5 g in glass bottle