methyl 3-(piperazin-1-yl)propanoate dihydrochloride

• ChemBase ID: 55156
• Molecular Formular: C8H18Cl2N2O2
• Molecular Mass: 245.14672
• Monoisotopic Mass: 244.07453319
• SMILES: C1NCCN(C1)CCC(=O)OC.Cl.Cl
• Canonical SMILES: COC(=O)CCN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C8H16N2O2.2ClH/c1-12-8(11)2-5-10-6-3-9-4-7-10;;/h9H,2-7H2,1H3;2*1H
• InChIKey: DXHPUWREJXMEDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(piperazin-1-yl)propanoate dihydrochloride
• IUPAC Traditional name: methyl 3-(piperazin-1-yl)propanoate dihydrochloride
• Synonyms: Methyl 3-piperazin-1-ylpropanoate dihydrochloride; methyl 3-(piperazin-1-yl)propanoate dihydrochloride

Database IDs

• CAS Number: 43032-40-2
• MDL Number: MFCD12913213
• PubChem SID: 162059919
• PubChem CID: 45792123

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6862476
• LogD (pH = 7.4): -2.3477569
• Log P: -0.4848688
• Molar Refractivity: 46.2966 cm^3
• Polarizability: 18.562765 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 0.089

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%