piperazine-2-carbonitrile dihydrochloride

• ChemBase ID: 69092
• Molecular Formular: C5H11Cl2N3
• Molecular Mass: 184.06694
• Monoisotopic Mass: 183.03300273
• SMILES: N1C(CNCC1)C#N.Cl.Cl
• Canonical SMILES: N#CC1NCCNC1.Cl.Cl
• InChI: InChI=1S/C5H9N3.2ClH/c6-3-5-4-7-1-2-8-5;;/h5,7-8H,1-2,4H2;2*1H
• InChIKey: BYUCWQZNBFCREC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperazine-2-carbonitrile dihydrochloride
• IUPAC Traditional name: piperazine-2-carbonitrile dihydrochloride
• Synonyms: piperazine-2-carbonitrile dihydrochloride; 2-Cyanopiperazine dihydrochloride

Database IDs

• CAS Number: 187589-35-1
• MDL Number: MFCD12910518
• PubChem SID: 162034821
• PubChem CID: 21466123

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2424755
• LogD (pH = 7.4): -1.0670854
• Log P: -0.98091835
• Molar Refractivity: 30.258 cm^3
• Polarizability: 12.106838 Å^3
• Polar Surface Area: 47.85 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.529

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%