5-methyl-4-thia-2,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-8-one

• ChemBase ID: 167645
• Molecular Formular: C12H10N2OS
• Molecular Mass: 230.2856
• Monoisotopic Mass: 230.05138395
• SMILES: c1(=O)[nH]c2c([nH]c3c1cc(s3)C)cccc2
• Canonical SMILES: Cc1sc2c(c1)c(=O)[nH]c1c([nH]2)cccc1
• InChI: InChI=1S/C12H10N2OS/c1-7-6-8-11(15)13-9-4-2-3-5-10(9)14-12(8)16-7/h2-6,14H,1H3,(H,13,15)
• InChIKey: LVTDAJJOMLNXFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-thia-2,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),3(7),5,11,13-pentaen-8-one
• IUPAC Traditional name: 5-methyl-4-thia-2,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),3(7),5,11,13-pentaen-8-one
• Synonyms: LY 301664; Olanzapine Impurity; 5,10-Dihydro-2-methyl-4H-thieno[2,3-b][1,5]benzodiazepin-4-one(Olanzapine Impurity)

Database IDs

• CAS Number: 221176-49-4
• PubChem SID: 162261778
• PubChem CID: 29978685

CALCULATED PROPERTIES

• Acid pKa: 11.368773
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.424109
• LogD (pH = 7.4): 4.424065
• Log P: 4.4241095
• Molar Refractivity: 65.3417 cm^3
• Polarizability: 23.77609 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Solid
• Melting Point: 235-237°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - D449185

Olanzapine impurity.

REFERENCES

• Fenselau, C., et al.: Xenobiotica, 22, 1207 (1992)
• Moore, N., et al.: J. Pharmacol. Exper. Ther., 262, 545 (1992)
• Kassahun, K., et al.: Drug Metab. Dispos., 25, 81 (1992)