3-(3-methylpiperazin-1-yl)pyrazine-2-carbonitrile hydrochloride

• ChemBase ID: 237366
• Molecular Formular: C10H14ClN5
• Molecular Mass: 239.70466
• Monoisotopic Mass: 239.09377315
• SMILES: N1(c2c(C#N)nccn2)CC(NCC1)C.Cl
• Canonical SMILES: N#Cc1nccnc1N1CCNC(C1)C.Cl
• InChI: InChI=1S/C10H13N5.ClH/c1-8-7-15(5-4-12-8)10-9(6-11)13-2-3-14-10;/h2-3,8,12H,4-5,7H2,1H3;1H
• InChIKey: GAOUFCAISWXUIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylpiperazin-1-yl)pyrazine-2-carbonitrile hydrochloride
• IUPAC Traditional name: 3-(3-methylpiperazin-1-yl)pyrazine-2-carbonitrile hydrochloride
• Synonyms: 3-(3-methylpiperazin-1-yl)pyrazine-2-carbonitrile hydrochloride

Database IDs

• MDL Number: MFCD22369940
• PubChem SID: 164293276
• PubChem CID: 71755917

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5921097
• LogD (pH = 7.4): -1.0195818
• Log P: 0.36299554
• Molar Refractivity: 57.0101 cm^3
• Polarizability: 21.526346 Å^3
• Polar Surface Area: 64.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 0.098

Product Information

• Purity: 95%