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

• ChemBase ID: 237838
• Molecular Formular: C8H11N3
• Molecular Mass: 149.19304
• Monoisotopic Mass: 149.09529737
• SMILES: c12NCCCNc2cccn1
• Canonical SMILES: C1CNc2c(NC1)cccn2
• InChI: InChI=1S/C8H11N3/c1-3-7-8(10-4-1)11-6-2-5-9-7/h1,3-4,9H,2,5-6H2,(H,10,11)
• InChIKey: HABVSSGSPKPJIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22375280
• PubChem SID: 164293748
• PubChem CID: 71695311

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0610741
• LogD (pH = 7.4): 0.019422706
• Log P: 0.18402196
• Molar Refractivity: 47.4986 cm^3
• Polarizability: 16.502985 Å^3
• Polar Surface Area: 36.95 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 1.662

Product Information

• Purity: 95%