3-benzoylpyrazin-2-amine

• ChemBase ID: 802272
• Molecular Formular: C11H9N3O
• Molecular Mass: 199.20866
• Monoisotopic Mass: 199.07456192
• SMILES: C(=O)(c1ccccc1)c1c(nccn1)N
• Canonical SMILES: Nc1nccnc1C(=O)c1ccccc1
• InChI: InChI=1S/C11H9N3O/c12-11-9(13-6-7-14-11)10(15)8-4-2-1-3-5-8/h1-7H,(H2,12,14)
• InChIKey: YYZWDPNDUBNFAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzoylpyrazin-2-amine
• IUPAC Traditional name: 3-benzoylpyrazin-2-amine
• Synonyms: (3-AMINO-PYRAZIN-2-YL)-PHENYL-METHANONE

Database IDs

• CAS Number: 56414-03-0

CALCULATED PROPERTIES

• Acid pKa: 17.422289
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7986152
• LogD (pH = 7.4): 1.7986356
• Log P: 1.798636
• Molar Refractivity: 56.9616 cm^3
• Polarizability: 21.329527 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%