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

• ChemBase ID: 285865
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: N1(C(=O)OC(C)(C)C)Cc2c(NCC1C)cccc2
• Canonical SMILES: CC1CNc2c(CN1C(=O)OC(C)(C)C)cccc2
• InChI: InChI=1S/C15H22N2O2/c1-11-9-16-13-8-6-5-7-12(13)10-17(11)14(18)19-15(2,3)4/h5-8,11,16H,9-10H2,1-4H3
• InChIKey: RNDNEGJZXHZIHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21334166
• PubChem SID: 180671396
• PubChem CID: 72553513

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5252814
• LogD (pH = 7.4): 2.532523
• Log P: 2.532616
• Molar Refractivity: 76.9447 cm^3
• Polarizability: 29.2091 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 3.544

Product Information

• Purity: 95%