1,4-dimethylpiperazine-2-carbonitrile

• ChemBase ID: 272831
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: N1(C(C#N)CN(CC1)C)C
• Canonical SMILES: N#CC1CN(C)CCN1C
• InChI: InChI=1S/C7H13N3/c1-9-3-4-10(2)7(5-8)6-9/h7H,3-4,6H2,1-2H3
• InChIKey: YUFMUIKTQBHZOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethylpiperazine-2-carbonitrile
• IUPAC Traditional name: 1,4-dimethylpiperazine-2-carbonitrile
• Synonyms: 1,4-dimethylpiperazine-2-carbonitrile

Database IDs

• MDL Number: MFCD12756642
• PubChem SID: 164328741
• PubChem CID: 54592673

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.81548136
• LogD (pH = 7.4): -0.23086941
• Log P: -0.21482249
• Molar Refractivity: 40.8474 cm^3
• Polarizability: 15.7885475 Å^3
• Polar Surface Area: 30.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.516

Product Information

• Purity: 95%