tert-butyl 9-bromo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-4-carboxylate

• ChemBase ID: 246440
• Molecular Formular: C14H19BrN2O2
• Molecular Mass: 327.21686
• Monoisotopic Mass: 326.06298986
• SMILES: C(=O)(N1Cc2c(NCC1)c(Br)ccc2)OC(C)(C)C
• Canonical SMILES: O=C(N1CCNc2c(C1)cccc2Br)OC(C)(C)C
• InChI: InChI=1S/C14H19BrN2O2/c1-14(2,3)19-13(18)17-8-7-16-12-10(9-17)5-4-6-11(12)15/h4-6,16H,7-9H2,1-3H3
• InChIKey: FOGWMTVSQYZVEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 9-bromo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-4-carboxylate
• IUPAC Traditional name: tert-butyl 9-bromo-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate
• Synonyms: tert-butyl 9-bromo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-4-carboxylate

Database IDs

• MDL Number: MFCD18762011
• PubChem SID: 164302350
• PubChem CID: 53350365

CALCULATED PROPERTIES

• Acid pKa: 18.506908
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8839355
• LogD (pH = 7.4): 2.8847828
• Log P: 2.8847935
• Molar Refractivity: 80.1487 cm^3
• Polarizability: 30.17675 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.19

Product Information

• Purity: 95%