3-amino-5-chloropyrazine-2-carbonitrile

• ChemBase ID: 88155
• Molecular Formular: C5H3ClN4
• Molecular Mass: 154.55712
• Monoisotopic Mass: 154.0046238
• SMILES: n1c(c(nc(c1)Cl)N)C#N
• Canonical SMILES: Nc1nc(Cl)cnc1C#N
• InChI: InChI=1S/C5H3ClN4/c6-4-2-9-3(1-7)5(8)10-4/h2H,(H2,8,10)
• InChIKey: FSVRTOKNIQGMQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-chloropyrazine-2-carbonitrile
• IUPAC Traditional name: 3-amino-5-chloropyrazine-2-carbonitrile
• Synonyms: 3-Amino-5-chloro-2-cyanopyrazine; 3-Amino-5-chloropyrazine-2-carbonitrile

Database IDs

• CAS Number: 54632-11-0
• MDL Number: MFCD10697779
• PubChem SID: 162075184
• PubChem CID: 15618933

CALCULATED PROPERTIES

• Acid pKa: 16.702261
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3696009
• LogD (pH = 7.4): 0.3696009
• Log P: 0.3696009
• Molar Refractivity: 37.9738 cm^3
• Polarizability: 13.568809 Å^3
• Polar Surface Area: 75.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 98%