5-amino-1-[2-(dimethylamino)ethyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 242725
• Molecular Formular: C9H15N3O
• Molecular Mass: 181.2349
• Monoisotopic Mass: 181.12151212
• SMILES: n1(c(=O)ccc(c1)N)CCN(C)C
• Canonical SMILES: CN(CCn1cc(N)ccc1=O)C
• InChI: InChI=1S/C9H15N3O/c1-11(2)5-6-12-7-8(10)3-4-9(12)13/h3-4,7H,5-6,10H2,1-2H3
• InChIKey: HSCWDVRVHYGIFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-[2-(dimethylamino)ethyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-amino-1-[2-(dimethylamino)ethyl]pyridin-2-one
• Synonyms: 5-amino-1-[2-(dimethylamino)ethyl]-1,2-dihydropyridin-2-one

Database IDs

• MDL Number: MFCD09812923
• PubChem SID: 164298635
• PubChem CID: 20113138

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.5188196
• LogD (pH = 7.4): -1.7478387
• Log P: -0.777012
• Molar Refractivity: 54.5109 cm^3
• Polarizability: 19.965784 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.394

Product Information

• Purity: 95%