3-amino-N-(pyrazin-2-yl)benzamide

• ChemBase ID: 266609
• Molecular Formular: C11H10N4O
• Molecular Mass: 214.2233
• Monoisotopic Mass: 214.08546096
• SMILES: C(=O)(Nc1nccnc1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)C(=O)Nc1cnccn1
• InChI: InChI=1S/C11H10N4O/c12-9-3-1-2-8(6-9)11(16)15-10-7-13-4-5-14-10/h1-7H,12H2,(H,14,15,16)
• InChIKey: OGTHSFLDPZLUDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(pyrazin-2-yl)benzamide
• IUPAC Traditional name: 3-amino-N-(pyrazin-2-yl)benzamide
• Synonyms: 3-amino-N-(pyrazin-2-yl)benzamide

Database IDs

• MDL Number: MFCD12090941
• PubChem SID: 164322519
• PubChem CID: 43616027

CALCULATED PROPERTIES

• Acid pKa: 9.778698
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.39430797
• LogD (pH = 7.4): 0.39358318
• Log P: 0.39531735
• Molar Refractivity: 62.2916 cm^3
• Polarizability: 22.29368 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 0.407

Product Information

• Purity: 95%