ethyl 4-amino-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate

• ChemBase ID: 231005
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: C1(=C(Nc2c(N=C1N)cccc2)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(CC)Nc2c(N=C1N)cccc2
• InChI: InChI=1S/C14H17N3O2/c1-3-9-12(14(18)19-4-2)13(15)17-11-8-6-5-7-10(11)16-9/h5-8,16H,3-4H2,1-2H3,(H2,15,17)
• InChIKey: QLGNTUAPLIKPML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-amino-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate
• IUPAC Traditional name: ethyl 4-amino-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate
• Synonyms: 4-Amino-2-ethyl-1H-benzo[b][1,4]diazepine-3-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD03964608
• PubChem SID: 164286915
• PubChem CID: 2384405

CALCULATED PROPERTIES

• Acid pKa: 11.76755
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5364385
• LogD (pH = 7.4): 1.6323199
• Log P: 1.6337137
• Molar Refractivity: 77.8266 cm^3
• Polarizability: 27.836304 Å^3
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 2.938

Product Information

• Purity: 95%