2-(2-chloroacetyl)-2,4,9-triazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

• ChemBase ID: 288422
• Molecular Formular: C14H10ClN3O2
• Molecular Mass: 287.7011
• Monoisotopic Mass: 287.04615426
• SMILES: ClCC(=O)n1c2c(cccc2)c(=O)[nH]c2c1nccc2
• Canonical SMILES: ClCC(=O)n1c2ncccc2[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C14H10ClN3O2/c15-8-12(19)18-11-6-2-1-4-9(11)14(20)17-10-5-3-7-16-13(10)18/h1-7H,8H2,(H,17,20)
• InChIKey: RMBZFWLMYVPNGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroacetyl)-2,4,9-triazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• IUPAC Traditional name: 2-(2-chloroacetyl)-2,4,9-triazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• Synonyms: 11-(2-Chloroacetyl)-5H-benzo[e]pyrido[3,2-b][1,4]diazepin-6(11H)-one

Database IDs

• CAS Number: 28797-48-0
• MDL Number: MFCD21648226
• PubChem SID: 180673953
• PubChem CID: 120053

CALCULATED PROPERTIES

• Acid pKa: 9.569566
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.765682
• LogD (pH = 7.4): 1.7629597
• Log P: 1.7657486
• Molar Refractivity: 76.1998 cm^3
• Polarizability: 28.045929 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%