5-amino-2,3-dihydro-1H-pyrrol-2-one

• ChemBase ID: 246968
• Molecular Formular: C4H6N2O
• Molecular Mass: 98.10324
• Monoisotopic Mass: 98.04801282
• SMILES: N1C(=CCC1=O)N
• Canonical SMILES: O=C1CC=C(N1)N
• InChI: InChI=1S/C4H6N2O/c5-3-1-2-4(7)6-3/h1H,2,5H2,(H,6,7)
• InChIKey: KFNWZCSYTNCNHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2,3-dihydro-1H-pyrrol-2-one
• IUPAC Traditional name: 5-amino-1,3-dihydropyrrol-2-one
• Synonyms: 5-amino-2,3-dihydro-1H-pyrrol-2-one

Database IDs

• MDL Number: MFCD19211333
• PubChem SID: 164302878
• PubChem CID: 20403662

CALCULATED PROPERTIES

• Acid pKa: 12.670455
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1223946
• LogD (pH = 7.4): -1.0013696
• Log P: -0.9267296
• Molar Refractivity: 35.287 cm^3
• Polarizability: 9.508455 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.711

Product Information

• Purity: 95%