4-amino-1-(4-methylpiperazin-1-yl)butan-1-one dihydrochloride

• ChemBase ID: 258919
• Molecular Formular: C9H21Cl2N3O
• Molecular Mass: 258.18854
• Monoisotopic Mass: 257.10616767
• SMILES: N1(C(=O)CCCN)CCN(CC1)C.Cl.Cl
• Canonical SMILES: NCCCC(=O)N1CCN(CC1)C.Cl.Cl
• InChI: InChI=1S/C9H19N3O.2ClH/c1-11-5-7-12(8-6-11)9(13)3-2-4-10;;/h2-8,10H2,1H3;2*1H
• InChIKey: HBOXWYMLNYQBMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-(4-methylpiperazin-1-yl)butan-1-one dihydrochloride
• IUPAC Traditional name: 4-amino-1-(4-methylpiperazin-1-yl)butan-1-one dihydrochloride
• Synonyms: 4-amino-1-(4-methylpiperazin-1-yl)butan-1-one dihydrochloride

Database IDs

• MDL Number: MFCD11857889
• PubChem SID: 164314829
• PubChem CID: 42948596

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.717534
• LogD (pH = 7.4): -3.7552361
• Log P: -1.1342726
• Molar Refractivity: 53.1235 cm^3
• Polarizability: 20.839008 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): -0.053

Product Information

• Purity: 95%