1-cyclopropylpiperazine-2-carbonitrile hydrochloride

• ChemBase ID: 273670
• Molecular Formular: C8H14ClN3
• Molecular Mass: 187.66986
• Monoisotopic Mass: 187.08762514
• SMILES: N1(C2CC2)C(C#N)CNCC1.Cl
• Canonical SMILES: N#CC1CNCCN1C1CC1.Cl
• InChI: InChI=1S/C8H13N3.ClH/c9-5-8-6-10-3-4-11(8)7-1-2-7;/h7-8,10H,1-4,6H2;1H
• InChIKey: VIVGLPWYOLVVBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropylpiperazine-2-carbonitrile hydrochloride
• IUPAC Traditional name: 1-cyclopropylpiperazine-2-carbonitrile hydrochloride
• Synonyms: 1-cyclopropylpiperazine-2-carbonitrile hydrochloride

Database IDs

• MDL Number: MFCD18785532
• PubChem SID: 164329580
• PubChem CID: 54592897

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4104389
• LogD (pH = 7.4): -0.22169395
• Log P: -0.13230589
• Molar Refractivity: 42.7639 cm^3
• Polarizability: 16.901512 Å^3
• Polar Surface Area: 39.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): -0.361

Product Information

• Purity: 95%