6H,7H,8H,9H-[1,3]thiazolo[4,5-h]isoquinoline

• ChemBase ID: 178418
• Molecular Formular: C10H10N2S
• Molecular Mass: 190.2648
• Monoisotopic Mass: 190.05646933
• SMILES: N1CCc2c(C1)c1c(cc2)ncs1
• Canonical SMILES: C1NCCc2c1c1scnc1cc2
• InChI: InChI=1S/C10H10N2S/c1-2-9-10(13-6-12-9)8-5-11-4-3-7(1)8/h1-2,6,11H,3-5H2
• InChIKey: SOJYQCQXDKHYPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6H,7H,8H,9H-[1,3]thiazolo[4,5-h]isoquinoline
• IUPAC Traditional name: 6H,7H,8H,9H-[1,3]thiazolo[4,5-h]isoquinoline
• Synonyms: 6,7,8,9-Tetrahydrothiazolo[4,5-h]isoquinoline

Database IDs

• CAS Number: 120546-67-0
• PubChem SID: 164234328
• PubChem CID: 14660301

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4058989
• LogD (pH = 7.4): -0.09928695
• Log P: 1.7117091
• Molar Refractivity: 53.6863 cm^3
• Polarizability: 21.872389 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T295720

A series of 7,8-fused heterocyclic tetrahydroisoquinolines were prepd. and tested as inhibitors of rabbit adrenal phenylethanolamine-N-methyltransferase (PNMT

REFERENCES

• Girard, G.R., et al.: J. Med. Chem., 32, 1566 (1989)