2-bromo-6-tert-butylimidazo[2,1-b][1,3,4]thiadiazole

• ChemBase ID: 253420
• Molecular Formular: C8H10BrN3S
• Molecular Mass: 260.1541
• Monoisotopic Mass: 258.97788034
• SMILES: c12n(nc(s1)Br)cc(n2)C(C)(C)C
• Canonical SMILES: CC(c1nc2n(c1)nc(s2)Br)(C)C
• InChI: InChI=1S/C8H10BrN3S/c1-8(2,3)5-4-12-7(10-5)13-6(9)11-12/h4H,1-3H3
• InChIKey: VLHVCWNJFKLULZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-tert-butylimidazo[2,1-b][1,3,4]thiadiazole
• IUPAC Traditional name: 2-bromo-6-tert-butylimidazo[2,1-b][1,3,4]thiadiazole
• Synonyms: 2-bromo-6-tert-butylimidazo[2,1-b][1,3,4]thiadiazole

Database IDs

• MDL Number: MFCD09040495
• PubChem SID: 164309330
• PubChem CID: 16227807

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.113621
• LogD (pH = 7.4): 4.1143904
• Log P: 4.1144
• Molar Refractivity: 77.5278 cm^3
• Polarizability: 21.441557 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 3.416

Product Information

• Purity: 95%