3-oxa-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(12),5(10),6,8,13,15-hexaene-11-carbonyl chloride

• ChemBase ID: 171570
• Molecular Formular: C15H10ClNO2
• Molecular Mass: 271.6984
• Monoisotopic Mass: 271.04000625
• SMILES: C12C(c3c(N(c4c1cccc4)C(=O)Cl)cccc3)O2
• Canonical SMILES: ClC(=O)N1c2ccccc2C2C(c3c1cccc3)O2
• InChI: InChI=1S/C15H10ClNO2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H
• InChIKey: APUQYWUBOQEAJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxa-11-azatetracyclo[10.4.0.0^2,^4.0^5,^1^0]hexadeca-1(12),5(10),6,8,13,15-hexaene-11-carbonyl chloride
• IUPAC Traditional name: 3-oxa-11-azatetracyclo[10.4.0.0^2,^4.0^5,^1^0]hexadeca-1(12),5(10),6,8,13,15-hexaene-11-carbonyl chloride
• Synonyms: 1a,10b-Dihydro-6H-dibenz[b,f]oxireno[d]azepine-6-carbonyl Chloride; Iminostilbene 10,11-Epoxide-N-carbonyl Chloride

Database IDs

• CAS Number: 41359-09-5
• PubChem SID: 164227480
• PubChem CID: 602047

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3147206
• LogD (pH = 7.4): 3.3147206
• Log P: 3.3147206
• Molar Refractivity: 72.0206 cm^3
• Polarizability: 27.716793 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - I445015

An intermediate in the production of Carbamazepine metabolites

REFERENCES

• Kawashima, K., et al.: Chem. Pharm. Bull., 26, 951 (1978)
• Bellucci, G., et al.: J. Med. Chem., 30, 768 (1978)