3-amino-5,6-dichloropyrazine-2-carbonitrile

• ChemBase ID: 291904
• Molecular Formular: C5H2Cl2N4
• Molecular Mass: 189.00218
• Monoisotopic Mass: 187.96565144
• SMILES: Nc1c(nc(Cl)c(Cl)n1)C#N
• Canonical SMILES: N#Cc1nc(Cl)c(nc1N)Cl
• InChI: InChI=1S/C5H2Cl2N4/c6-3-4(7)11-5(9)2(1-8)10-3/h(H2,9,11)
• InChIKey: YSJNSSANBISNQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5,6-dichloropyrazine-2-carbonitrile
• IUPAC Traditional name: 3-amino-5,6-dichloropyrazine-2-carbonitrile
• Synonyms: 3-Amino-5,6-dichloropyrazine-2-carbonitrile

Database IDs

• CAS Number: 14340-28-4
• MDL Number: MFCD19443188
• PubChem SID: 180677435
• PubChem CID: 13193061

CALCULATED PROPERTIES

• Acid pKa: 16.96882
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1938227
• LogD (pH = 7.4): 1.1938227
• Log P: 1.1938227
• Molar Refractivity: 43.8399 cm^3
• Polarizability: 15.630605 Å^3
• Polar Surface Area: 75.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%