4-(2-chloroacetyl)-2,4,9-triazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),6,12,14-pentaen-10-one

• ChemBase ID: 65495
• Molecular Formular: C14H12ClN3O2
• Molecular Mass: 289.71698
• Monoisotopic Mass: 289.06180432
• SMILES: [nH]1c2c([nH]c(=O)c3c1cccc3)C=CCN2C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CC=Cc2c1[nH]c1ccccc1c(=O)[nH]2
• InChI: InChI=1S/C14H12ClN3O2/c15-8-12(19)18-7-3-6-11-13(18)16-10-5-2-1-4-9(10)14(20)17-11/h1-6,16H,7-8H2,(H,17,20)
• InChIKey: SANJBGJLUXVMCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloroacetyl)-2,4,9-triazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),6,12,14-pentaen-10-one
• IUPAC Traditional name: 4-(2-chloroacetyl)-2,4,9-triazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),6,12,14-pentaen-10-one
• Synonyms: 1-(2-Chloroacetyl)-5,11-dihydro-pyrido-[2,3-b][1,4]benzodiazepin-6-one

Database IDs

• CAS Number: 28797-48-0
• MDL Number: MFCD21648226
• PubChem SID: 162031234
• PubChem CID: 57415812

CALCULATED PROPERTIES

• Acid pKa: 11.697076
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.364869
• LogD (pH = 7.4): 1.36485
• Log P: 1.3648695
• Molar Refractivity: 89.0853 cm^3
• Polarizability: 28.330877 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 481°C
• Density: 1.415
• Refractive Index: 1.637

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%