9-iodo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-5-one

• ChemBase ID: 806490
• Molecular Formular: C9H9IN2O
• Molecular Mass: 288.08503
• Monoisotopic Mass: 287.97596092
• SMILES: c12NCCNC(=O)c1cccc2I
• Canonical SMILES: O=C1NCCNc2c1cccc2I
• InChI: InChI=1S/C9H9IN2O/c10-7-3-1-2-6-8(7)11-4-5-12-9(6)13/h1-3,11H,4-5H2,(H,12,13)
• InChIKey: HCESKYHVILECLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-iodo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-5-one
• IUPAC Traditional name: 9-iodo-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
• Synonyms: 9-IODO-1,2,3,4-TETRAHYDRO-5H-1,4-BENZODIAZEPIN-5-ONE

Database IDs

• CAS Number: 328546-79-8

CALCULATED PROPERTIES

• Acid pKa: 15.043094
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9276625
• LogD (pH = 7.4): 1.9277586
• Log P: 1.9277599
• Molar Refractivity: 61.6204 cm^3
• Polarizability: 22.506344 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%