5-methyl-4-thia-2,9-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,8,10,12-hexaen-8-amine hydrochloride

• ChemBase ID: 67301
• Molecular Formular: C12H12ClN3S
• Molecular Mass: 265.76178
• Monoisotopic Mass: 265.04404608
• SMILES: N1=C(c2c(Nc3c1cccc3)sc(c2)C)N.Cl
• Canonical SMILES: Cc1sc2c(c1)C(=Nc1c(N2)cccc1)N.Cl
• InChI: InChI=1S/C12H11N3S.ClH/c1-7-6-8-11(13)14-9-4-2-3-5-10(9)15-12(8)16-7;/h2-6,15H,1H3,(H2,13,14);1H
• InChIKey: FDWMAKNNNPSUTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-thia-2,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(14),3(7),5,8,10,12-hexaen-8-amine hydrochloride; 5-methyl-4-thia-2,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),3(7),5,8,11,13-hexaen-8-amine hydrochloride; 5-methyl-4-thia-2,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),3(7),5,8,11,13-hexaen-8-amine hydrochloride
• IUPAC Traditional name: 5-methyl-4-thia-2,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(14),3(7),5,8,10,12-hexaen-8-amine hydrochloride; 5-methyl-4-thia-2,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),3(7),5,8,11,13-hexaen-8-amine hydrochloride; 5-methyl-4-thia-2,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),3(7),5,8,11,13-hexaen-8-amine hydrochloride
• Synonyms: 4-Amino-2-methyl-10H-thiene[2,3-b][1,5]benzodiazepine hydrochloride; 2-Methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-amine Hydrochloride; Olanzamine; 4-Amino-2-methyl-10H-thieno[2,3-b][1,5]-benzodiazapine, Hydrochloride; 2-Methyl-10H-benzo[b]thieno[2,3-e]-[1,4]diazepin-4-amine hydrochloride; 2-methyl-10H-benzo[b]thieno[2,3-e][1,4]diazepin-4-amine hydrochloride

Database IDs

• CAS Number: 138564-60-0
• MDL Number: MFCD03411581
• PubChem SID: 162033037
• PubChem CID: 11694626

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.97009
• Log P: 3.00179
• Molar Refractivity: 67.7543 cm^3
• Polarizability: 24.411615 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 14.242334
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.190866

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Brownish Yellow solid
• Melting Point: 200°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Salt Data: HCl

DETAILS

Toronto Research Chemicals - A618255

Intermediate in the preparation of Olanzapine (O253750).

REFERENCES

• Calligaro, D., et al.: Bioorg. Med. Chem. Lett., 7, 25 (1997)