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

• ChemBase ID: 237106
• Molecular Formular: C8H11N3
• Molecular Mass: 149.19304
• Monoisotopic Mass: 149.09529737
• SMILES: c12NCCCNc1ccnc2
• Canonical SMILES: C1CNc2c(NC1)ccnc2
• InChI: InChI=1S/C8H11N3/c1-3-10-7-2-5-9-6-8(7)11-4-1/h2,5-6,10-11H,1,3-4H2
• InChIKey: VBXBKSPNYLEUHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22369891
• PubChem SID: 164293016
• PubChem CID: 71695310

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3947637
• LogD (pH = 7.4): -1.3256329
• Log P: -0.41043556
• Molar Refractivity: 47.1851 cm^3
• Polarizability: 16.498878 Å^3
• Polar Surface Area: 36.95 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 1.662

Product Information

• Purity: 95%