N-butyl-6-chloro-N-methylpyrazin-2-amine

• ChemBase ID: 48404
• Molecular Formular: C9H14ClN3
• Molecular Mass: 199.68056
• Monoisotopic Mass: 199.08762514
• SMILES: n1c(N(CCCC)C)cncc1Cl
• Canonical SMILES: CN(c1cncc(n1)Cl)CCCC
• InChI: InChI=1S/C9H14ClN3/c1-3-4-5-13(2)9-7-11-6-8(10)12-9/h6-7H,3-5H2,1-2H3
• InChIKey: SCXGECSOVBOJFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-6-chloro-N-methylpyrazin-2-amine
• IUPAC Traditional name: N-butyl-6-chloro-N-methylpyrazin-2-amine
• Synonyms: N-Butyl-6-chloro-N-methyl-2-pyrazinamine

Database IDs

• MDL Number: MFCD13561852
• PubChem SID: 162053167
• PubChem CID: 53410844

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.388521
• LogD (pH = 7.4): 2.388523
• Log P: 2.388523
• Molar Refractivity: 56.226 cm^3
• Polarizability: 20.83919 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false