1-(3-hydroxypropyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 270362
• Molecular Formular: C8H11NO2
• Molecular Mass: 153.17844
• Monoisotopic Mass: 153.0789786
• SMILES: n1(c(=O)cccc1)CCCO
• Canonical SMILES: OCCCn1ccccc1=O
• InChI: InChI=1S/C8H11NO2/c10-7-3-6-9-5-2-1-4-8(9)11/h1-2,4-5,10H,3,6-7H2
• InChIKey: QLAGPCJUAFNZGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-hydroxypropyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-(3-hydroxypropyl)pyridin-2-one
• Synonyms: 1-(3-hydroxypropyl)-1,2-dihydropyridin-2-one

Database IDs

• MDL Number: MFCD12186768
• PubChem SID: 164326272
• PubChem CID: 23510988

CALCULATED PROPERTIES

• Acid pKa: 15.9318075
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3896043
• LogD (pH = 7.4): -0.3896043
• Log P: -0.3896043
• Molar Refractivity: 44.0997 cm^3
• Polarizability: 16.090647 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.41

Product Information

• Purity: 95%