(6S)-6-(4-bromophenyl)-2H,3H,5H,6H-imidazo[2,1-b][1,3]thiazole; oxalic acid

• ChemBase ID: 151242
• Molecular Formular: C13H13BrN2O4S
• Molecular Mass: 373.22232
• Monoisotopic Mass: 371.97793991
• SMILES: c1cc(ccc1[C@H]1CN2CCSC2=N1)Br.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.Brc1ccc(cc1)[C@H]1CN2C(=N1)SCC2
• InChI: InChI=1S/C11H11BrN2S.C2H2O4/c12-9-3-1-8(2-4-9)10-7-14-5-6-15-11(14)13-10;3-1(4)2(5)6/h1-4,10H,5-7H2;(H,3,4)(H,5,6)/t10-;/m1./s1
• InChIKey: ZULBIBHDIQCNIS-HNCPQSOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6S)-6-(4-bromophenyl)-2H,3H,5H,6H-imidazo[2,1-b][1,3]thiazole; oxalic acid
• IUPAC Traditional name: (6S)-6-(4-bromophenyl)-2H,3H,5H,6H-imidazo[2,1-b][1,3]thiazole; oxalic acid
• Synonyms: 6-Bromolevamisole oxalate; (-)-4-Bromotetramisole oxalate; S(-)-6-(4-Bromophenyl)-2,3,5,6-tetrahydroimidazo[2,1-b]thiazole oxalate; (-)-p-Bromolevamisole oxalate; (-)-p-Bromotetramisole oxalate salt; (S)-(-)-6-(4-Bromophenyl)-2,3,5,6-tetrahydroimidazo[2,1-b]thiazole oxalate salt; 6-Bromolevamisole oxalate salt; (-)-4-Bromotetramisole oxalate salt; (-)-4-溴四咪唑草酸盐; S(-)-6-(4-溴苯基)-2,3,5,6-四氢咪唑并[2,1-b]噻唑草酸盐; (-)-对溴四咪唑草酸盐; (-)-对溴四咪唑 草酸盐; (S)-(-)-6-(4-溴苯基)-2,3,5,6-四氢咪唑并[2,1-b]噻唑 草酸盐; 6-溴左咪唑 草酸盐; (-)-4-溴四咪唑 草酸盐

Database IDs

• CAS Number: 62284-79-1
• EC Number: 263-487-0
• MDL Number: MFCD00070406
• Beilstein Number: 4944883
• PubChem SID: 162245398; 24278147; 24851083
• PubChem CID: 2724023

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6845914
• LogD (pH = 7.4): 2.9889653
• Log P: 3.1269796
• Molar Refractivity: 67.7012 cm^3
• Polarizability: 25.782282 Å^3
• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 °C (dec.); 192 °C (dec.)(lit.)
• Optical Rotation: [α]20/D -105.0±1°, c = 0.5% in H2O; [α]25/D -105°, c = 0.5 in H2O

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 21/22
• Safety Statements: 24/25
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (CHN); 99%
• Grade: purum
• Empirical Formula (Hill Notation): C11H11BrN2S · C2H2O4

DETAILS

Sigma Aldrich - 190047

Packaging
5, 25, 100 mg in glass bottle

Sigma Aldrich - 18395

Other Notes
Specific inhibitor of nonspecific alkaline phosphatase1,2,3