N-benzyl-6-chloro-N-methylpyrazin-2-amine

• ChemBase ID: 48418
• Molecular Formular: C12H12ClN3
• Molecular Mass: 233.69678
• Monoisotopic Mass: 233.07197508
• SMILES: n1c(N(Cc2ccccc2)C)cncc1Cl
• Canonical SMILES: Clc1cncc(n1)N(Cc1ccccc1)C
• InChI: InChI=1S/C12H12ClN3/c1-16(9-10-5-3-2-4-6-10)12-8-14-7-11(13)15-12/h2-8H,9H2,1H3
• InChIKey: BALCWIMZLMCMPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-6-chloro-N-methylpyrazin-2-amine
• IUPAC Traditional name: N-benzyl-6-chloro-N-methylpyrazin-2-amine
• Synonyms: N-Benzyl-6-chloro-N-methyl-2-pyrazinamine

Database IDs

• MDL Number: MFCD13561862
• PubChem SID: 162053181
• PubChem CID: 21919354

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7890952
• LogD (pH = 7.4): 2.7890973
• Log P: 2.7890973
• Molar Refractivity: 66.965 cm^3
• Polarizability: 24.894253 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false