4-(piperazin-1-ylmethyl)benzonitrile hydrochloride

• ChemBase ID: 176762
• Molecular Formular: C12H16ClN3
• Molecular Mass: 237.72854
• Monoisotopic Mass: 237.10327521
• SMILES: C1CNCCN1Cc1ccc(cc1)C#N.Cl
• Canonical SMILES: N#Cc1ccc(cc1)CN1CCNCC1.Cl
• InChI: InChI=1S/C12H15N3.ClH/c13-9-11-1-3-12(4-2-11)10-15-7-5-14-6-8-15;/h1-4,14H,5-8,10H2;1H
• InChIKey: VMFGYJPRGXNTTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperazin-1-ylmethyl)benzonitrile hydrochloride
• IUPAC Traditional name: 4-(piperazin-1-ylmethyl)benzonitrile hydrochloride
• Synonyms: 4-(Piperazinomethyl)benzonitrile, Hydrochloride; 4-(piperazin-1-ylmethyl)benzonitrile hydrochloride

Database IDs

• CAS Number: 1158548-82-3
• MDL Number: MFCD09455661
• PubChem SID: 164232672
• PubChem CID: 17221601

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9254664
• LogD (pH = 7.4): -0.59790665
• Log P: 1.2348105
• Molar Refractivity: 61.0777 cm^3
• Polarizability: 23.70546 Å^3
• Polar Surface Area: 39.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid
• Melting Point: 285-308°C dec.
• Hydrophobicity(logP): 1.308

Product Information

• Purity: 95%