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

• ChemBase ID: 139065
• 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-;/m0./s1
• InChIKey: ZULBIBHDIQCNIS-PPHPATTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6R)-6-(4-bromophenyl)-2H,3H,5H,6H-imidazo[2,1-b][1,3]thiazole; oxalic acid
• IUPAC Traditional name: (6R)-6-(4-bromophenyl)-2H,3H,5H,6H-imidazo[2,1-b][1,3]thiazole; oxalic acid
• Synonyms: (+)-p-Bromotetramisole oxalate; (+)-对溴四咪唑 草酸酯

Database IDs

• CAS Number: 71461-24-0
• EC Number: 275-471-0
• MDL Number: MFCD00005537
• PubChem SID: 162233316
• PubChem CID: 20055588

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.)(lit.)
• Optical Rotation: [α]25/D +105°, c = 0.5 in H2O

Safety Information

• German water hazard class: 3

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C11H11BrN2S·C2H2O4