3-(4-methylpiperazin-1-yl)propanehydrazide

• ChemBase ID: 24373
• Molecular Formular: C8H18N4O
• Molecular Mass: 186.25472
• Monoisotopic Mass: 186.14806122
• SMILES: N1(CCC(=O)NN)CCN(CC1)C
• Canonical SMILES: NNC(=O)CCN1CCN(CC1)C
• InChI: InChI=1S/C8H18N4O/c1-11-4-6-12(7-5-11)3-2-8(13)10-9/h2-7,9H2,1H3,(H,10,13)
• InChIKey: XYBQNPLHPCQDMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylpiperazin-1-yl)propanehydrazide
• IUPAC Traditional name: 3-(4-methylpiperazin-1-yl)propanehydrazide
• Synonyms: 3-(4-Methyl-1-piperazinyl)propanohydrazide; 3-(4-Methyl-piperazin-1-yl)-propionic acid hydrazide

Database IDs

• CAS Number: 24636-93-9
• MDL Number: MFCD04624246
• PubChem SID: 160987680
• PubChem CID: 2400453

CALCULATED PROPERTIES

• Acid pKa: 13.272911
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.377243
• LogD (pH = 7.4): -2.667902
• Log P: -1.3511332
• Molar Refractivity: 53.1285 cm^3
• Polarizability: 20.428823 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): -1.96

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%