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

• ChemBase ID: 269678
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: C(=O)(N1Cc2c(NCC1)cccc2)OC(C)(C)C
• Canonical SMILES: O=C(N1CCNc2c(C1)cccc2)OC(C)(C)C
• InChI: InChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-9-8-15-12-7-5-4-6-11(12)10-16/h4-7,15H,8-10H2,1-3H3
• InChIKey: BVENZEAGNIYZSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06245546
• PubChem SID: 164325588
• PubChem CID: 2771826

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1091535
• LogD (pH = 7.4): 2.1159534
• Log P: 2.116041
• Molar Refractivity: 72.5259 cm^3
• Polarizability: 27.368235 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 3.025

Product Information

• Purity: 95%