6-chloro-N-pentylpyrazin-2-amine

• ChemBase ID: 75646
• Molecular Formular: C9H14ClN3
• Molecular Mass: 199.68056
• Monoisotopic Mass: 199.08762514
• SMILES: n1c(cncc1Cl)NCCCCC
• Canonical SMILES: CCCCCNc1cncc(n1)Cl
• InChI: InChI=1S/C9H14ClN3/c1-2-3-4-5-12-9-7-11-6-8(10)13-9/h6-7H,2-5H2,1H3,(H,12,13)
• InChIKey: JUQJZRNQHXLKHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-pentylpyrazin-2-amine
• IUPAC Traditional name: 6-chloro-N-pentylpyrazin-2-amine
• Synonyms: 6-Chloro-N-pentylpyrazin-2-amine; 2-Chloro-6-(pentylamino)pyrazine

Database IDs

• MDL Number: MFCD09800980
• PubChem SID: 162040564
• PubChem CID: 22249172

CALCULATED PROPERTIES

• Acid pKa: 18.71623
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1978254
• LogD (pH = 7.4): 2.1978261
• Log P: 2.1978261
• Molar Refractivity: 56.5922 cm^3
• Polarizability: 20.839626 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant