8-amino-4-thia-2,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,8,11,13-hexaene-5-carbaldehyde hydrochloride

• ChemBase ID: 160498
• Molecular Formular: C12H10ClN3OS
• Molecular Mass: 279.7453
• Monoisotopic Mass: 279.02331064
• SMILES: c12c(Nc3c(C(=N1)N)cc(s3)C=O)cccc2.Cl
• Canonical SMILES: O=Cc1sc2c(c1)C(=Nc1c(N2)cccc1)N.Cl
• InChI: InChI=1S/C12H9N3OS.ClH/c13-11-8-5-7(6-16)17-12(8)15-10-4-2-1-3-9(10)14-11;/h1-6,15H,(H2,13,14);1H
• InChIKey: BQWDQAJYZPBBKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-amino-4-thia-2,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),3(7),5,8,11,13-hexaene-5-carbaldehyde hydrochloride
• IUPAC Traditional name: 8-amino-4-thia-2,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),3(7),5,8,11,13-hexaene-5-carbaldehyde hydrochloride
• Synonyms: 4-Amino-10H-thieno[2,3-b][1,5]benzodiazepine-2-carboxaldehyde Monohydrochloride; 4-Aminothieno[2,3-b][1,5]benzodiazepine-2-carboxaldehyde Hydrochloride

Database IDs

• CAS Number: 186792-96-1
• PubChem SID: 162254633
• PubChem CID: 71313357

CALCULATED PROPERTIES

• Acid pKa: 12.802285
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8074231
• LogD (pH = 7.4): 2.192685
• Log P: 2.200871
• Molar Refractivity: 69.0661 cm^3
• Polarizability: 24.581074 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Brown Solid

DETAILS

Toronto Research Chemicals - A630335

Intermediate in the preparation of Olanzapine intermediates.

REFERENCES

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