6-chloro-N-(pyridin-4-ylmethyl)pyrazin-2-amine

• ChemBase ID: 49973
• Molecular Formular: C10H9ClN4
• Molecular Mass: 220.65826
• Monoisotopic Mass: 220.05157399
• SMILES: n1c(NCc2ccncc2)cncc1Cl
• Canonical SMILES: Clc1cncc(n1)NCc1ccncc1
• InChI: InChI=1S/C10H9ClN4/c11-9-6-13-7-10(15-9)14-5-8-1-3-12-4-2-8/h1-4,6-7H,5H2,(H,14,15)
• InChIKey: RUYVFPKDYKVUPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(pyridin-4-ylmethyl)pyrazin-2-amine
• IUPAC Traditional name: 6-chloro-N-(pyridin-4-ylmethyl)pyrazin-2-amine
• Synonyms: 6-Chloro-N-(4-pyridinylmethyl)-2-pyrazinamine

Database IDs

• MDL Number: MFCD13562801
• PubChem SID: 162054736
• PubChem CID: 53410284

CALCULATED PROPERTIES

• Acid pKa: 17.004326
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8264597
• LogD (pH = 7.4): 0.9345379
• Log P: 0.93615913
• Molar Refractivity: 60.5733 cm^3
• Polarizability: 22.173336 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