5-chloro-3-(trifluoromethyl)pyrazin-2-amine

• ChemBase ID: 65789
• Molecular Formular: C5H3ClF3N3
• Molecular Mass: 197.5456296
• Monoisotopic Mass: 196.99675945
• SMILES: c1c(nc(c(n1)N)C(F)(F)F)Cl
• Canonical SMILES: Clc1cnc(c(n1)C(F)(F)F)N
• InChI: InChI=1S/C5H3ClF3N3/c6-2-1-11-4(10)3(12-2)5(7,8)9/h1H,(H2,10,11)
• InChIKey: SXLGFUJXAHBBBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-(trifluoromethyl)pyrazin-2-amine
• IUPAC Traditional name: 5-chloro-3-(trifluoromethyl)pyrazin-2-amine
• Synonyms: 5-Chloro-3-(trifluoromethyl)pyrazin-2-amine

Database IDs

• MDL Number: MFCD22199268
• PubChem SID: 162031528
• PubChem CID: 71299184

CALCULATED PROPERTIES

• Acid pKa: 17.393734
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3913512
• LogD (pH = 7.4): 1.3913531
• Log P: 1.3913532
• Molar Refractivity: 38.2259 cm^3
• Polarizability: 13.238883 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%