3-{[(pyrazin-2-yl)amino]methyl}benzonitrile

• ChemBase ID: 248208
• Molecular Formular: C12H10N4
• Molecular Mass: 210.2346
• Monoisotopic Mass: 210.09054634
• SMILES: N#Cc1cc(CNc2nccnc2)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CNc1cnccn1
• InChI: InChI=1S/C12H10N4/c13-7-10-2-1-3-11(6-10)8-16-12-9-14-4-5-15-12/h1-6,9H,8H2,(H,15,16)
• InChIKey: QROVCMFTNIXVJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(pyrazin-2-yl)amino]methyl}benzonitrile
• IUPAC Traditional name: 3-[(pyrazin-2-ylamino)methyl]benzonitrile
• Synonyms: 3-{[(pyrazin-2-yl)amino]methyl}benzonitrile

Database IDs

• MDL Number: MFCD12762481
• PubChem SID: 164304118
• PubChem CID: 60759626

CALCULATED PROPERTIES

• Acid pKa: 17.461687
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.185568
• LogD (pH = 7.4): 1.1857042
• Log P: 1.1857059
• Molar Refractivity: 62.5857 cm^3
• Polarizability: 22.935965 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.38

Product Information

• Purity: 95%