6-chloro-N-(4-methoxyphenyl)pyrazin-2-amine

• ChemBase ID: 50025
• Molecular Formular: C11H10ClN3O
• Molecular Mass: 235.6696
• Monoisotopic Mass: 235.05123964
• SMILES: n1c(Nc2ccc(cc2)OC)cncc1Cl
• Canonical SMILES: COc1ccc(cc1)Nc1cncc(n1)Cl
• InChI: InChI=1S/C11H10ClN3O/c1-16-9-4-2-8(3-5-9)14-11-7-13-6-10(12)15-11/h2-7H,1H3,(H,14,15)
• InChIKey: LHLZNLVNPFGTJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562837
• PubChem SID: 162054788
• PubChem CID: 11506930

CALCULATED PROPERTIES

• Acid pKa: 15.489424
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2388334
• LogD (pH = 7.4): 2.2388349
• Log P: 2.2388349
• Molar Refractivity: 62.8732 cm^3
• Polarizability: 23.748817 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false