3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propanehydrazide

• ChemBase ID: 230484
• Molecular Formular: C15H22N4O3
• Molecular Mass: 306.36018
• Monoisotopic Mass: 306.16919058
• SMILES: N1(Cc2cc3c(OCO3)cc2)CCN(CCC(=O)NN)CC1
• Canonical SMILES: NNC(=O)CCN1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H22N4O3/c16-17-15(20)3-4-18-5-7-19(8-6-18)10-12-1-2-13-14(9-12)22-11-21-13/h1-2,9H,3-8,10-11,16H2,(H,17,20)
• InChIKey: QAGVJMVNMMOLEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propanehydrazide
• IUPAC Traditional name: 3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propanehydrazide
• Synonyms: 3-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-propionic acid hydrazide

Database IDs

• MDL Number: MFCD01309979
• PubChem SID: 164286394
• PubChem CID: 3271128

CALCULATED PROPERTIES

• Acid pKa: 12.900907
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7541509
• LogD (pH = 7.4): -0.98323
• Log P: -0.0034266324
• Molar Refractivity: 83.508 cm^3
• Polarizability: 32.493694 Å^3
• Polar Surface Area: 80.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.778

Product Information

• Purity: 95%