5-[amino(2H2)methyl]-1,2-thiazol-3-ol hydrochloride

• ChemBase ID: 178568
• Molecular Formular: C4H7ClN2OS
• Molecular Mass: 167.6225889
• Monoisotopic Mass: 166.99379643
• SMILES: c1(cc(ns1)O)C[15NH2].Cl
• Canonical SMILES: [15NH2]Cc1cc(ns1)O.Cl
• InChI: InChI=1S/C4H6N2OS.ClH/c5-2-3-1-4(7)6-8-3;/h1H,2,5H2,(H,6,7);1H/i5+1
• InChIKey: NMDUUKGGXITKKB-LJJZSEGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[amino(^2H₂)methyl]-1,2-thiazol-3-ol hydrochloride
• IUPAC Traditional name: 5-[amino(^2H₂)methyl]-1,2-thiazol-3-ol hydrochloride
• Synonyms: 5-Aminomethyl-3-isothiazolol-15N,d2 Hydrochloride; Thiomuscimol-15N,d2 Hydrochloride

Database IDs

• CAS Number: 1346603-53-9
• PubChem SID: 164234478
• PubChem CID: 71752532

CALCULATED PROPERTIES

• Acid pKa: 6.417691
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7218218
• LogD (pH = 7.4): 0.16122848
• Log P: 0.12621897
• Molar Refractivity: 32.5509 cm^3
• Polarizability: 12.146693 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Crystalline Solid
• Melting Point: 140°C (dec)

Safety Information

• Storage Warning: Store Under Argon

DETAILS

Toronto Research Chemicals - T367002

A structural analogue of GABAA.

REFERENCES

• Lykkeberg, J., et al.: Acta Chem. Scand., B, 30, 781 (1976)
• Bureau, M.H., et al.: J. Neurochem., 61, 1479 (1993)