4-(hydroxymethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 63402
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: OCc1cc[nH]c(=O)c1
• Canonical SMILES: OCc1cc[nH]c(=O)c1
• InChI: InChI=1S/C6H7NO2/c8-4-5-1-2-7-6(9)3-5/h1-3,8H,4H2,(H,7,9)
• InChIKey: NVWMXLBVGGYAQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4-(hydroxymethyl)-1H-pyridin-2-one
• Synonyms: 4-(Hydroxymethyl)-2(1H)-pyridinone

Database IDs

• CAS Number: 127838-58-8
• MDL Number: MFCD17015983
• PubChem SID: 162029141
• PubChem CID: 11094610

CALCULATED PROPERTIES

• Acid pKa: 11.067168
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.020549
• LogD (pH = 7.4): -1.0206307
• Log P: -1.020548
• Molar Refractivity: 34.102 cm^3
• Polarizability: 12.424553 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%