3-amino-1,2-dihydropyridin-2-one

• ChemBase ID: 76713
• Molecular Formular: C5H6N2O
• Molecular Mass: 110.11394
• Monoisotopic Mass: 110.04801282
• SMILES: [nH]1c(=O)c(ccc1)N
• Canonical SMILES: O=c1[nH]cccc1N
• InChI: InChI=1S/C5H6N2O/c6-4-2-1-3-7-5(4)8/h1-3H,6H2,(H,7,8)
• InChIKey: VTSFNCCQCOEPKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-amino-1H-pyridin-2-one
• Synonyms: 1,2-Dihydro-2-oxopyridin-3-amine; 3-Amino-1,2-dihydro-2-oxopyridine; 3-Aminopyridin-2(1H)-one

Database IDs

• CAS Number: 33630-99-8
• MDL Number: MFCD03411556; MFCD02752887
• PubChem SID: 162041616
• PubChem CID: 322353

CALCULATED PROPERTIES

• Acid pKa: 11.158223
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.86715186
• LogD (pH = 7.4): -0.86721057
• Log P: -0.86714333
• Molar Refractivity: 31.6702 cm^3
• Polarizability: 11.088442 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%