3-benzoyl-5-chloropyrazin-2-amine

• ChemBase ID: 802273
• Molecular Formular: C11H8ClN3O
• Molecular Mass: 233.65372
• Monoisotopic Mass: 233.03558957
• SMILES: C(=O)(c1ccccc1)c1c(ncc(n1)Cl)N
• Canonical SMILES: Clc1cnc(c(n1)C(=O)c1ccccc1)N
• InChI: InChI=1S/C11H8ClN3O/c12-8-6-14-11(13)9(15-8)10(16)7-4-2-1-3-5-7/h1-6H,(H2,13,14)
• InChIKey: FVAVWZWDPRRBGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzoyl-5-chloropyrazin-2-amine
• IUPAC Traditional name: 3-benzoyl-5-chloropyrazin-2-amine
• Synonyms: (3-AMINO-6-CHLOROPYRAZIN-2-YL)(PHENYL)METHANONE

Database IDs

• CAS Number: 56414-04-1

CALCULATED PROPERTIES

• Acid pKa: 17.55696
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.622856
• LogD (pH = 7.4): 2.6228578
• Log P: 2.6228578
• Molar Refractivity: 62.8277 cm^3
• Polarizability: 23.28804 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%