2-(3-chloropropyl)-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

• ChemBase ID: 164604
• Molecular Formular: C17H18ClN
• Molecular Mass: 271.78452
• Monoisotopic Mass: 271.11277726
• SMILES: N1(c2c(CCc3c1cccc3)cccc2)CCCCl
• Canonical SMILES: ClCCCN1c2ccccc2CCc2c1cccc2
• InChI: InChI=1S/C17H18ClN/c18-12-5-13-19-16-8-3-1-6-14(16)10-11-15-7-2-4-9-17(15)19/h1-4,6-9H,5,10-13H2
• InChIKey: BXMXGIZWHZIJPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloropropyl)-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene
• IUPAC Traditional name: 2-(3-chloropropyl)-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene
• Synonyms: NSC 145945; 5-(3-Chloropropyl)-10,11-dihydro-5H-dibenz[b,f]azepine

Database IDs

• CAS Number: 16036-79-6
• PubChem SID: 162258739
• PubChem CID: 286779

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.9243956
• LogD (pH = 7.4): 4.9244137
• Log P: 4.924414
• Molar Refractivity: 81.9298 cm^3
• Polarizability: 31.211958 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO; Ethyl Acetate
• Apperance: Grey Solid
• Melting Point: 43-45°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - C379730

A dibenzazepine derivative for the synthesis of many pain, anti-inflammatory and psychopharmacological agents.

REFERENCES

• Davis, M., et al.: J. Med. Chem., 10, 627 (1967)
• Dollinger, S., et al.: J. Med. Chem., 49, 6591 (1967)
• Hulshof, J., et al.: Bioorg. Med. Chem., 14, 7213 (1967)