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

• ChemBase ID: 285868
• Molecular Formular: C15H21FN2O2
• Molecular Mass: 280.3378432
• Monoisotopic Mass: 280.15870614
• SMILES: N1(C(=O)OC(C)(C)C)Cc2c(NCC1C)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)NCC(N(C2)C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C15H21FN2O2/c1-10-8-17-13-7-12(16)6-5-11(13)9-18(10)14(19)20-15(2,3)4/h5-7,10,17H,8-9H2,1-4H3
• InChIKey: WEASZJJMWCMTES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21334169
• PubChem SID: 180671399
• PubChem CID: 73994776

CALCULATED PROPERTIES

• Acid pKa: 19.403276
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6741238
• LogD (pH = 7.4): 2.6753027
• Log P: 2.6753178
• Molar Refractivity: 77.1611 cm^3
• Polarizability: 28.895226 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.989

Product Information

• Purity: 95%