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

• ChemBase ID: 237235
• Molecular Formular: C8H9N3O
• Molecular Mass: 163.17656
• Monoisotopic Mass: 163.07456192
• SMILES: N1C(=O)CCNc2c1ccnc2
• Canonical SMILES: O=C1CCNc2c(N1)ccnc2
• InChI: InChI=1S/C8H9N3O/c12-8-2-4-10-7-5-9-3-1-6(7)11-8/h1,3,5,10H,2,4H2,(H,11,12)
• InChIKey: UYIOCMHUUSPSCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08234946
• PubChem SID: 164293145
• PubChem CID: 53470953

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.60816723
• Log P: -0.5955964
• Molar Refractivity: 47.0982 cm^3
• Polarizability: 16.579943 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 13.223709
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0493631

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.879

Product Information

• Purity: 95%