2-(3-amino-2-oxo-1,2-dihydropyridin-1-yl)-N,N-dimethylacetamide

• ChemBase ID: 243580
• Molecular Formular: C9H13N3O2
• Molecular Mass: 195.21842
• Monoisotopic Mass: 195.10077667
• SMILES: n1(c(=O)c(ccc1)N)CC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)Cn1cccc(c1=O)N
• InChI: InChI=1S/C9H13N3O2/c1-11(2)8(13)6-12-5-3-4-7(10)9(12)14/h3-5H,6,10H2,1-2H3
• InChIKey: ZQIJAPIZPLRQLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-amino-2-oxo-1,2-dihydropyridin-1-yl)-N,N-dimethylacetamide
• IUPAC Traditional name: 2-(3-amino-2-oxopyridin-1-yl)-N,N-dimethylacetamide
• Synonyms: 2-(3-amino-2-oxo-1,2-dihydropyridin-1-yl)-N,N-dimethylacetamide

Database IDs

• MDL Number: MFCD16679770
• PubChem SID: 164299490
• PubChem CID: 62102126

CALCULATED PROPERTIES

• Acid pKa: 16.360367
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5250778
• LogD (pH = 7.4): -1.5250745
• Log P: -1.5250745
• Molar Refractivity: 54.2671 cm^3
• Polarizability: 19.686361 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.052

Product Information

• Purity: 95%