3-amino-6-chloropyrazine-2-carbonitrile

• ChemBase ID: 65788
• Molecular Formular: C5H3ClN4
• Molecular Mass: 154.55712
• Monoisotopic Mass: 154.0046238
• SMILES: c1c(nc(c(n1)N)C#N)Cl
• Canonical SMILES: N#Cc1nc(Cl)cnc1N
• InChI: InChI=1S/C5H3ClN4/c6-4-2-9-5(8)3(1-7)10-4/h2H,(H2,8,9)
• InChIKey: OKSPUZDERJZNPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-6-chloropyrazine-2-carbonitrile
• IUPAC Traditional name: 3-amino-6-chloropyrazine-2-carbonitrile
• Synonyms: 3-Amino-6-chloropyrazine-2-carbonitrile; 3-Amino-6-chloro-2-pyrazinecarbonitrile

Database IDs

• CAS Number: 17231-50-4
• MDL Number: MFCD10697784
• PubChem SID: 162031527
• PubChem CID: 15618941

CALCULATED PROPERTIES

• Acid pKa: 17.314634
• 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: 13.55975 Å^3
• Polar Surface Area: 75.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-153°C
• Boiling Point: 349°C
• Density: 1.53
• Refractive Index: 1.621

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%