4-amino-1-methylpyrazolidin-3-one

• ChemBase ID: 286565
• Molecular Formular: C4H9N3O
• Molecular Mass: 115.13376
• Monoisotopic Mass: 115.07456192
• SMILES: C1(=O)NN(CC1N)C
• Canonical SMILES: CN1CC(C(=O)N1)N
• InChI: InChI=1S/C4H9N3O/c1-7-2-3(5)4(8)6-7/h3H,2,5H2,1H3,(H,6,8)
• InChIKey: IVZDJABHZJKQOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-methylpyrazolidin-3-one
• IUPAC Traditional name: 4-amino-1-methylpyrazolidin-3-one
• Synonyms: 4-amino-1-methylpyrazolidin-3-one

Database IDs

• PubChem SID: 180672096
• PubChem CID: 67248659

CALCULATED PROPERTIES

• Acid pKa: 11.102948
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.045594
• LogD (pH = 7.4): -2.4275808
• Log P: -2.0446923
• Molar Refractivity: 28.6953 cm^3
• Polarizability: 11.56205 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): -0.946

Product Information

• Purity: 95%