3-amino-1-ethyl-1,4-dihydropyridin-4-one

• ChemBase ID: 240982
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: c1(cn(ccc1=O)CC)N
• Canonical SMILES: CCn1ccc(=O)c(c1)N
• InChI: InChI=1S/C7H10N2O/c1-2-9-4-3-7(10)6(8)5-9/h3-5H,2,8H2,1H3
• InChIKey: JPOSETIVTHOHTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-ethyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 3-amino-1-ethylpyridin-4-one
• Synonyms: 3-amino-1-ethyl-1,4-dihydropyridin-4-one

Database IDs

• MDL Number: MFCD22741181
• PubChem SID: 164296892
• PubChem CID: 71756677

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12948169
• LogD (pH = 7.4): 0.12960076
• Log P: 0.12960228
• Molar Refractivity: 41.2846 cm^3
• Polarizability: 14.759058 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.419

Product Information

• Purity: 95%