tert-butyl 7-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-4-carboxylate

• ChemBase ID: 285870
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: C(=O)(N1Cc2c(NCC1)ccc(c2)C)OC(C)(C)C
• Canonical SMILES: Cc1ccc2c(c1)CN(CCN2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H22N2O2/c1-11-5-6-13-12(9-11)10-17(8-7-16-13)14(18)19-15(2,3)4/h5-6,9,16H,7-8,10H2,1-4H3
• InChIKey: KWCCHKFPRQBBFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 7-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-4-carboxylate
• IUPAC Traditional name: tert-butyl 7-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate
• Synonyms: tert-butyl 7-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-4-carboxylate

Database IDs

• MDL Number: MFCD07369871
• PubChem SID: 180671401
• PubChem CID: 25417648

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6107883
• LogD (pH = 7.4): 2.6292222
• Log P: 2.6294622
• Molar Refractivity: 77.5671 cm^3
• Polarizability: 29.131172 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.524

Product Information

• Purity: 95%