ethyl 2-(3-amino-2-oxo-1,2-dihydropyridin-1-yl)acetate

• ChemBase ID: 243176
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: n1(c(=O)c(ccc1)N)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cn1cccc(c1=O)N
• InChI: InChI=1S/C9H12N2O3/c1-2-14-8(12)6-11-5-3-4-7(10)9(11)13/h3-5H,2,6,10H2,1H3
• InChIKey: BQWBDOJVEUYSPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-amino-2-oxo-1,2-dihydropyridin-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(3-amino-2-oxopyridin-1-yl)acetate
• Synonyms: ethyl 2-(3-amino-2-oxo-1,2-dihydropyridin-1-yl)acetate; ethyl 2-(3-amino-2-oxopyridin-1(2H)-yl)acetate

Database IDs

• CAS Number: 147283-74-7
• MDL Number: MFCD12407836
• PubChem SID: 164299086
• PubChem CID: 10035571

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.66278857
• LogD (pH = 7.4): -0.6627821
• Log P: -0.66278195
• Molar Refractivity: 52.1692 cm^3
• Polarizability: 19.264015 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.096

Product Information

• Purity: 95%; 98%