4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-d]azepin-2-amine

• ChemBase ID: 159160
• Molecular Formular: C7H11N3S
• Molecular Mass: 169.24734
• Monoisotopic Mass: 169.06736837
• SMILES: c12c(CCNCC1)nc(s2)N
• Canonical SMILES: Nc1nc2c(s1)CCNCC2
• InChI: InChI=1S/C7H11N3S/c8-7-10-5-1-3-9-4-2-6(5)11-7/h9H,1-4H2,(H2,8,10)
• InChIKey: HJMYDEARHJTQRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-d]azepin-2-amine
• IUPAC Traditional name: 4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-d]azepin-2-amine
• Synonyms: 5,6,7,8-Tetrahydro-4H-thiazolo[4,5-d]azepin-2-amine Dihydrochloride; 2-Amino-4,5,6,7,8-pentahydrothiazolo[5,4-d]azepine Dihydrochloride; 5,6,7,8-Tetrahydro-4H-thiazolo[4,5-d]azepin-2-amine; B-HT 938; 2-Amino-4,5,6,7,8-pentahydrothiazolo[5,4-d]azepine

Database IDs

• CAS Number: 36085-64-0; 86029-68-7
• PubChem SID: 162253295
• PubChem CID: 19985785

CALCULATED PROPERTIES

• Acid pKa: 17.668245
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6885421
• LogD (pH = 7.4): -1.6767913
• Log P: 0.53652406
• Molar Refractivity: 46.0694 cm^3
• Polarizability: 17.25466 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dimethyl Sulfoxide; Methanol; Water
• Apperance: Beige Solid; Yellow Solid
• Melting Point: >230°C (dec); 154-159°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A168936

A Talipexole (B371000) metabolite

Toronto Research Chemicals - A168935

A Talipexole (B371000) metabolite

REFERENCES

• Kohno, Y., et al.: Eur. J. Pharmacol., 319, 197 (1997)