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

• ChemBase ID: 283999
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: C(=O)(N1c2c(NCCC1C)cccc2)OC(C)(C)C
• Canonical SMILES: CC1CCNc2c(N1C(=O)OC(C)(C)C)cccc2
• InChI: InChI=1S/C15H22N2O2/c1-11-9-10-16-12-7-5-6-8-13(12)17(11)14(18)19-15(2,3)4/h5-8,11,16H,9-10H2,1-4H3
• InChIKey: FDXRUMKTDGIDPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20502044
• PubChem SID: 180669530
• PubChem CID: 54595829

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5152183
• LogD (pH = 7.4): 2.5259228
• Log P: 2.526061
• Molar Refractivity: 76.9751 cm^3
• Polarizability: 29.197828 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.977

Product Information

• Purity: 95%