6-chloro-N-propylpyrazin-2-amine

• ChemBase ID: 49275
• Molecular Formular: C7H10ClN3
• Molecular Mass: 171.6274
• Monoisotopic Mass: 171.05632502
• SMILES: n1c(NCCC)cncc1Cl
• Canonical SMILES: CCCNc1cncc(n1)Cl
• InChI: InChI=1S/C7H10ClN3/c1-2-3-10-7-5-9-4-6(8)11-7/h4-5H,2-3H2,1H3,(H,10,11)
• InChIKey: FTDDBUCCKNVIJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-propylpyrazin-2-amine
• IUPAC Traditional name: 6-chloro-N-propylpyrazin-2-amine
• Synonyms: 6-Chloro-N-propyl-2-pyrazinamine; 6-Chloro-N-propylpyrazin-2-amine; 2-Chloro-6-(propylamino)pyrazine

Database IDs

• CAS Number: 951884-52-9
• MDL Number: MFCD09801000
• PubChem SID: 162054038
• PubChem CID: 26370207

CALCULATED PROPERTIES

• Acid pKa: 18.73362
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.308688
• LogD (pH = 7.4): 1.3086888
• Log P: 1.3086889
• Molar Refractivity: 47.3902 cm^3
• Polarizability: 17.171486 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false