tert-butyl 7,8-difluoro-3-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-4-carboxylate

• ChemBase ID: 285866
• Molecular Formular: C15H20F2N2O2
• Molecular Mass: 298.3283064
• Monoisotopic Mass: 298.14928433
• SMILES: N1(C(=O)OC(C)(C)C)Cc2c(NCC1C)cc(c(c2)F)F
• Canonical SMILES: CC1CNc2c(CN1C(=O)OC(C)(C)C)cc(c(c2)F)F
• InChI: InChI=1S/C15H20F2N2O2/c1-9-7-18-13-6-12(17)11(16)5-10(13)8-19(9)14(20)21-15(2,3)4/h5-6,9,18H,7-8H2,1-4H3
• InChIKey: QGYZYIMGYFCCOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 7,8-difluoro-3-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-4-carboxylate
• IUPAC Traditional name: tert-butyl 7,8-difluoro-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate
• Synonyms: tert-butyl 7,8-difluoro-3-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-4-carboxylate

Database IDs

• MDL Number: MFCD21334167
• PubChem SID: 180671397
• PubChem CID: 73994774

CALCULATED PROPERTIES

• Acid pKa: 19.706997
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8161783
• LogD (pH = 7.4): 2.8179965
• Log P: 2.8180199
• Molar Refractivity: 77.3775 cm^3
• Polarizability: 28.636606 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.168

Product Information

• Purity: 95%