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

• ChemBase ID: 281290
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: N1(C(=O)OC(C)(C)C)c2c(CNCC1)cccc2
• Canonical SMILES: O=C(N1CCNCc2c1cccc2)OC(C)(C)C
• InChI: InChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-9-8-15-10-11-6-4-5-7-12(11)16/h4-7,15H,8-10H2,1-3H3
• InChIKey: REGZHFPHDGBZJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11505642
• PubChem SID: 180666821
• PubChem CID: 39871977

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.25794327
• LogD (pH = 7.4): 1.4722341
• Log P: 2.135097
• Molar Refractivity: 70.7451 cm^3
• Polarizability: 27.738054 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.268

Product Information

• Purity: 95%