4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)butanehydrazide

• ChemBase ID: 70333
• Molecular Formular: C8H11N3O3
• Molecular Mass: 197.19124
• Monoisotopic Mass: 197.08004123
• SMILES: C(=O)(CCCN1C(=O)C=CC1=O)NN
• Canonical SMILES: NNC(=O)CCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C8H11N3O3/c9-10-6(12)2-1-5-11-7(13)3-4-8(11)14/h3-4H,1-2,5,9H2,(H,10,12)
• InChIKey: BMFQKRITGGSIAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)butanehydrazide
• IUPAC Traditional name: 4-(2,5-dioxopyrrol-1-yl)butanehydrazide
• Synonyms: 4-Maleimidobutyric acid hydrazide; 4-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)butanehydrazide

Database IDs

• CAS Number: 181148-01-6
• MDL Number: MFCD11519205
• PubChem SID: 162036054
• PubChem CID: 53249370

CALCULATED PROPERTIES

• Acid pKa: 12.53045
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.514541
• LogD (pH = 7.4): -1.5120231
• Log P: -1.5119879
• Molar Refractivity: 50.0934 cm^3
• Polarizability: 18.520737 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%