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

• ChemBase ID: 285869
• Molecular Formular: C14H19FN2O2
• Molecular Mass: 266.3112632
• Monoisotopic Mass: 266.14305608
• SMILES: C(=O)(N1Cc2c(NCC1)cc(cc2)F)OC(C)(C)C
• Canonical SMILES: Fc1ccc2c(c1)NCCN(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H19FN2O2/c1-14(2,3)19-13(18)17-7-6-16-12-8-11(15)5-4-10(12)9-17/h4-5,8,16H,6-7,9H2,1-3H3
• InChIKey: LIRWIFCVEHXSFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07369866
• PubChem SID: 180671400
• PubChem CID: 25417641

CALCULATED PROPERTIES

• Acid pKa: 19.634466
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.257622
• LogD (pH = 7.4): 2.2587287
• Log P: 2.2587428
• Molar Refractivity: 72.7423 cm^3
• Polarizability: 27.06282 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.47

Product Information

• Purity: 95%