tert-butyl 2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-1-carboxylate

• ChemBase ID: 277909
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: N1(C(=O)OC(C)(C)C)c2c(NCCC1)cccc2
• Canonical SMILES: O=C(N1CCCNc2c1cccc2)OC(C)(C)C
• InChI: InChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-10-6-9-15-11-7-4-5-8-12(11)16/h4-5,7-8,15H,6,9-10H2,1-3H3
• InChIKey: ILSLJZOITJMIFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2,3,4,5-tetrahydro-1,5-benzodiazepine-1-carboxylate
• Synonyms: tert-butyl 2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-1-carboxylate

Database IDs

• MDL Number: MFCD09832499
• PubChem SID: 164333819
• PubChem CID: 16740691

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.099673
• LogD (pH = 7.4): 2.109361
• Log P: 2.1094859
• Molar Refractivity: 72.5563 cm^3
• Polarizability: 27.357147 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.458

Product Information

• Purity: 95%