7-chloro-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase ID: 287003
• Molecular Formular: C9H7ClN2O2
• Molecular Mass: 210.61708
• Monoisotopic Mass: 210.01960515
• SMILES: O=C1CNC(=O)c2c(N1)ccc(Cl)c2
• Canonical SMILES: O=C1CNC(=O)c2c(N1)ccc(c2)Cl
• InChI: InChI=1S/C9H7ClN2O2/c10-5-1-2-7-6(3-5)9(14)11-4-8(13)12-7/h1-3H,4H2,(H,11,14)(H,12,13)
• InChIKey: DUAONSMGNHXBMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC Traditional name: 7-chloro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
• Synonyms: 7-Chloro-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

Database IDs

• CAS Number: 5177-39-9
• PubChem SID: 180672534
• PubChem CID: 330746

CALCULATED PROPERTIES

• Acid pKa: 12.11867
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2406461
• LogD (pH = 7.4): 1.2406384
• Log P: 1.2406462
• Molar Refractivity: 53.1418 cm^3
• Polarizability: 19.281492 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%