2-(hydroxymethyl)-5-methoxy-1,4-dihydropyridin-4-one

• ChemBase ID: 43801
• Molecular Formular: C7H9NO3
• Molecular Mass: 155.15126
• Monoisotopic Mass: 155.05824315
• SMILES: c1(c(=O)cc([nH]c1)CO)OC
• Canonical SMILES: COc1c[nH]c(cc1=O)CO
• InChI: InChI=1S/C7H9NO3/c1-11-7-3-8-5(4-9)2-6(7)10/h2-3,9H,4H2,1H3,(H,8,10)
• InChIKey: LEQMEXDHGCSIGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-5-methoxy-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2-(hydroxymethyl)-5-methoxy-1H-pyridin-4-one
• Synonyms: 2-(Hydroxymethyl)-5-methoxy-4(1H)-pyridinone

Database IDs

• CAS Number: 6323-21-3
• MDL Number: MFCD04122652
• PubChem SID: 162048564
• PubChem CID: 234411

CALCULATED PROPERTIES

• Acid pKa: 7.9757714
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.70646304
• LogD (pH = 7.4): -0.8019132
• Log P: -0.70508254
• Molar Refractivity: 41.6978 cm^3
• Polarizability: 14.990288 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%