8-fluoro-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one

• ChemBase ID: 277083
• Molecular Formular: C9H9FN2O
• Molecular Mass: 180.1789632
• Monoisotopic Mass: 180.06989114
• SMILES: N1c2cc(ccc2NCCC1=O)F
• Canonical SMILES: O=C1CCNc2c(N1)cc(F)cc2
• InChI: InChI=1S/C9H9FN2O/c10-6-1-2-7-8(5-6)12-9(13)3-4-11-7/h1-2,5,11H,3-4H2,(H,12,13)
• InChIKey: KYBBJAIANVVYSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one
• IUPAC Traditional name: 8-fluoro-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
• Synonyms: 8-fluoro-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one

Database IDs

• MDL Number: MFCD19686314
• PubChem SID: 164332993
• PubChem CID: 53622910

CALCULATED PROPERTIES

• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 13.239193
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7404067
• LogD (pH = 7.4): 0.7644618
• Log P: 0.764778
• Molar Refractivity: 49.4715 cm^3
• Polarizability: 17.177015 Å^3
• Polar Surface Area: 41.13 Å^2

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 1.099

Product Information

• Purity: 95%