3,5-dichloropyrazin-2-amine

• ChemBase ID: 67122
• Molecular Formular: C4H3Cl2N3
• Molecular Mass: 163.99272
• Monoisotopic Mass: 162.97040247
• SMILES: c1(c(nc(cn1)Cl)Cl)N
• Canonical SMILES: Clc1cnc(c(n1)Cl)N
• InChI: InChI=1S/C4H3Cl2N3/c5-2-1-8-4(7)3(6)9-2/h1H,(H2,7,8)
• InChIKey: AMRVETKYGCRGPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloropyrazin-2-amine
• IUPAC Traditional name: 3,5-dichloropyrazin-2-amine
• Synonyms: 2-Amino-3,5-dichloropyrazine

Database IDs

• CAS Number: 873-42-7
• MDL Number: MFCD11040179
• PubChem SID: 162032858
• PubChem CID: 11586346

CALCULATED PROPERTIES

• Acid pKa: 17.891178
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9518731
• LogD (pH = 7.4): 0.9518762
• Log P: 0.9518762
• Molar Refractivity: 38.4903 cm^3
• Polarizability: 13.727873 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%