tert-butyl 6-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-4-carboxylate

• ChemBase ID: 285873
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: C(=O)(N1Cc2c(NCC1)cccc2C)OC(C)(C)C
• Canonical SMILES: O=C(N1CCNc2c(C1)c(C)ccc2)OC(C)(C)C
• InChI: InChI=1S/C15H22N2O2/c1-11-6-5-7-13-12(11)10-17(9-8-16-13)14(18)19-15(2,3)4/h5-7,16H,8-10H2,1-4H3
• InChIKey: OZZNHBFVIKADTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-4-carboxylate
• IUPAC Traditional name: tert-butyl 6-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate
• Synonyms: tert-butyl 6-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-4-carboxylate

Database IDs

• MDL Number: MFCD21334172
• PubChem SID: 180671404
• PubChem CID: 73994779

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6204083
• LogD (pH = 7.4): 2.629347
• Log P: 2.6294622
• Molar Refractivity: 77.5671 cm^3
• Polarizability: 29.13225 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 3.524

Product Information

• Purity: 95%