3,3-diethyl-2-hydroxy-3,4-dihydropyridin-4-one

• ChemBase ID: 104576
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: CCC1(CC)C(=NC=CC1=O)O
• Canonical SMILES: CCC1(CC)C(=O)C=CN=C1O
• InChI: InChI=1S/C9H13NO2/c1-3-9(4-2)7(11)5-6-10-8(9)12/h5-6H,3-4H2,1-2H3,(H,10,12)
• InChIKey: NZASCBIBXNPDMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-diethyl-2-hydroxy-3,4-dihydropyridin-4-one
• IUPAC Traditional name: presidon
• Synonyms: 3,3-Diethyl-2,4[1H,3H]pyridinedione; PYRITHYLDIONE

Database IDs

• CAS Number: 77-04-3
• EC Number: 201-000-5
• PubChem SID: 162092241
• PubChem CID: 4994

CALCULATED PROPERTIES

• Acid pKa: 6.149466
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2425733
• LogD (pH = 7.4): 1.0681275
• Log P: 2.3771422
• Molar Refractivity: 46.4211 cm^3
• Polarizability: 17.586296 Å^3
• Polar Surface Area: 49.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 187-189°C @ 14 mm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

DETAILS

MP Biomedicals - 02156459

(3,3-Diethyl-2,4[1H,3H]pyridinedione)