1H,2H,3H,4H,5H-pyrido[2,3-b][1,4]diazepin-2-one

• ChemBase ID: 271613
• Molecular Formular: C8H9N3O
• Molecular Mass: 163.17656
• Monoisotopic Mass: 163.07456192
• SMILES: N1C(=O)CCNc2c1cccn2
• Canonical SMILES: O=C1CCNc2c(N1)cccn2
• InChI: InChI=1S/C8H9N3O/c12-7-3-5-10-8-6(11-7)2-1-4-9-8/h1-2,4H,3,5H2,(H,9,10)(H,11,12)
• InChIKey: FTJBUDNRWYUVDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,4H,5H-pyrido[2,3-b][1,4]diazepin-2-one
• IUPAC Traditional name: 1H,3H,4H,5H-pyrido[2,3-b][1,4]diazepin-2-one
• Synonyms: 1H,2H,3H,4H,5H-pyrido[2,3-b][1,4]diazepin-2-one

Database IDs

• MDL Number: MFCD14705116
• PubChem SID: 164327523
• PubChem CID: 50990304

CALCULATED PROPERTIES

• Acid pKa: 12.470464
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5525924
• LogD (pH = 7.4): -0.016169978
• Log P: -0.0011388273
• Molar Refractivity: 47.4117 cm^3
• Polarizability: 16.581152 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 263 - 265°C
• Hydrophobicity(logP): 0.879

Product Information

• Purity: 95%