N-benzyl-6-chloropyrazin-2-amine

• ChemBase ID: 49896
• Molecular Formular: C11H10ClN3
• Molecular Mass: 219.6702
• Monoisotopic Mass: 219.05632502
• SMILES: n1c(NCc2ccccc2)cncc1Cl
• Canonical SMILES: Clc1cncc(n1)NCc1ccccc1
• InChI: InChI=1S/C11H10ClN3/c12-10-7-13-8-11(15-10)14-6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,14,15)
• InChIKey: HPWNUTJQNSNNAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 426829-61-0
• MDL Number: MFCD09864951
• PubChem SID: 162054659
• PubChem CID: 11708350

CALCULATED PROPERTIES

• Acid pKa: 17.010492
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.153831
• LogD (pH = 7.4): 2.1538315
• Log P: 2.1538315
• Molar Refractivity: 62.7302 cm^3
• Polarizability: 23.054781 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false