1,4-dihydropyridin-4-one

• ChemBase ID: 104868
• Molecular Formular: C5H5NO
• Molecular Mass: 95.0993
• Monoisotopic Mass: 95.03711379
• SMILES: O=c1cc[nH]cc1
• Canonical SMILES: O=c1cc[nH]cc1
• InChI: InChI=1S/C5H5NO/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7)
• InChIKey: GCNTZFIIOFTKIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dihydropyridin-4-one
• IUPAC Traditional name: 4pyridone
• Synonyms: 4-Pyridinol; 4-Pyridone; 4-Hydroxypyridine; 4-HYDROXYPYRIDINE; 4-吡啶酚; 4-吡啶酮; 4-羟基吡啶

Database IDs

• CAS Number: 626-64-2
• EC Number: 210-958-3
• MDL Number: MFCD00040458
• Beilstein Number: 105800
• PubChem SID: 24847422; 162091807; 24880144
• PubChem CID: 12290

CALCULATED PROPERTIES

• Acid pKa: 10.721579
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2736608
• LogD (pH = 7.4): 0.27355447
• Log P: 0.27375165
• Molar Refractivity: 27.6164 cm^3
• Polarizability: 9.938665 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-151 °C(lit.)
• Boiling Point: 230-235 °C/12 mmHg(lit.)

Safety Information

• RTECS: UU7701450
• 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: ≥90%; ≥95.0% (TLC); 95%
• Grade: purum
• Empirical Formula (Hill Notation): C5H5NO

DETAILS

MP Biomedicals - 02157496

Purity: ≥90%
Brown powder

Sigma Aldrich - 120618

Packaging
25, 100, 500 g in poly bottle