6-chloro-N-(pyridin-3-ylmethyl)pyrazin-2-amine

• ChemBase ID: 49921
• Molecular Formular: C10H9ClN4
• Molecular Mass: 220.65826
• Monoisotopic Mass: 220.05157399
• SMILES: n1c(NCc2cnccc2)cncc1Cl
• Canonical SMILES: Clc1cncc(n1)NCc1cccnc1
• InChI: InChI=1S/C10H9ClN4/c11-9-6-13-7-10(15-9)14-5-8-2-1-3-12-4-8/h1-4,6-7H,5H2,(H,14,15)
• InChIKey: JYCQTMUXKDCUKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(pyridin-3-ylmethyl)pyrazin-2-amine
• IUPAC Traditional name: 6-chloro-N-(pyridin-3-ylmethyl)pyrazin-2-amine
• Synonyms: 6-Chloro-N-(3-pyridinylmethyl)-2-pyrazinamine

Database IDs

• MDL Number: MFCD13562767
• PubChem SID: 162054684
• PubChem CID: 21919356

CALCULATED PROPERTIES

• Acid pKa: 16.92457
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.86357814
• LogD (pH = 7.4): 0.9351448
• Log P: 0.93615913
• Molar Refractivity: 60.5733 cm^3
• Polarizability: 22.173582 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false