13-chloro-2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

• ChemBase ID: 164198
• Molecular Formular: C13H8ClNO2
• Molecular Mass: 245.66112
• Monoisotopic Mass: 245.02435618
• SMILES: c12c(C(=O)Nc3c(O1)cccc3)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)C(=O)Nc1c(O2)cccc1
• InChI: InChI=1S/C13H8ClNO2/c14-8-5-6-11-9(7-8)13(16)15-10-3-1-2-4-12(10)17-11/h1-7H,(H,15,16)
• InChIKey: ZAGINEPNYIZLLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-chloro-2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one; 13-chloro-2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaen-10-one
• IUPAC Traditional name: 13-chloro-2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one; 13-chloro-2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaen-10-one
• Synonyms: 2-Chlorodibenz[b,f][1,4]oxazepin-11(10H)-one; 2-Chloro-10,11-dihydro-11-oxo-dibenzo[b,f][1,4]oxazepine; 2-Chlorodibenzo[b,f][1,4]oxazepin-11(10H)-one; 2-Chloro-10,11-dihydro-11-oxo-dibenzo[b,f][1,4]oxazepine; 2-Chlorodibenzo[b,f]-1,4-oxazepin-11(10H)-one; 2-氯-10,11-二氢-11-氧-二苯并[b,f][1,4]氧氮杂卓

Database IDs

• CAS Number: 3158-91-6
• EC Number: 221-602-1
• MDL Number: MFCD06658244
• PubChem SID: 162258333
• PubChem CID: 13000266

CALCULATED PROPERTIES

• Acid pKa: 11.362454
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.196216
• LogD (pH = 7.4): 3.1961718
• Log P: 3.1962166
• Molar Refractivity: 66.5791 cm^3
• Polarizability: 24.813171 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Tan Solid
• Melting Point: 242-244°C

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - C365290

Amoxapine intermediate.

REFERENCES

• Schmutz, J., et al.: Helvetica Chim. Acta, 48, 336 (1965)