1-(chloromethyl)-1-methyl-4-{5-methyl-4-thia-2,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,8,11,13-hexaen-8-yl}piperazin-1-ium chloride

• ChemBase ID: 164444
• Molecular Formular: C18H22Cl2N4S
• Molecular Mass: 397.36508
• Monoisotopic Mass: 396.09422308
• SMILES: c12c(Nc3c(C(=N1)N1CC[N+](CC1)(CCl)C)cc(s3)C)cccc2.[Cl-]
• Canonical SMILES: ClC[N+]1(C)CCN(CC1)C1=Nc2ccccc2Nc2c1cc(s2)C.[Cl-]
• InChI: InChI=1S/C18H22ClN4S.ClH/c1-13-11-14-17(22-7-9-23(2,12-19)10-8-22)20-15-5-3-4-6-16(15)21-18(14)24-13;/h3-6,11,21H,7-10,12H2,1-2H3;1H/q+1;/p-1
• InChIKey: OAWSYANWHZMKRV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-1-methyl-4-{5-methyl-4-thia-2,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),3(7),5,8,11,13-hexaen-8-yl}piperazin-1-ium chloride
• IUPAC Traditional name: 1-(chloromethyl)-1-methyl-4-{5-methyl-4-thia-2,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),3(7),5,8,11,13-hexaen-8-yl}piperazin-1-ium chloride
• Synonyms: 1-(Chloromethyl)-1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)-piperazinium Chloride; N-Chloromethyl Olanzapine Chloride

Database IDs

• CAS Number: 719300-59-1
• PubChem SID: 162258579
• PubChem CID: 50913486

CALCULATED PROPERTIES

• Polarizability: 38.0424 Å^3
• Polar Surface Area: 27.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.162282
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.17101392
• LogD (pH = 7.4): -0.16022171
• Log P: -0.16008458
• Molar Refractivity: 114.4267 cm^3

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Yellow Solid
• Melting Point: >220°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C369390

N-Chloromethyl Olanzapine Chloride is an impurity of Olanzapine (O253750).

REFERENCES

• Moore, N., et al.: J. Pharmacol. Exper. Ther., 262, 545 (1992)
• Tamminga, C., et al.: J .Neural .Transm., 109, 411 (1992)
• Moore, N., et al.: Curr. Opin Invest Drugs, 2, 281 (1992)