6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine hydrobromide

• ChemBase ID: 232053
• Molecular Formular: C10H8BrClN4S
• Molecular Mass: 331.61932
• Monoisotopic Mass: 329.93415696
• SMILES: c12n(nc(s1)N)cc(n2)c1ccc(cc1)Cl.Br
• Canonical SMILES: Clc1ccc(cc1)c1cn2c(n1)sc(n2)N.Br
• InChI: InChI=1S/C10H7ClN4S.BrH/c11-7-3-1-6(2-4-7)8-5-15-10(13-8)16-9(12)14-15;/h1-5H,(H2,12,14);1H
• InChIKey: RKODRRLLKWYBIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine hydrobromide
• IUPAC Traditional name: 6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine hydrobromide
• Synonyms: 6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine hydrobromide

Database IDs

• CAS Number: 16163-53-4
• MDL Number: MFCD08447207
• PubChem SID: 164287963
• PubChem CID: 43810392

CALCULATED PROPERTIES

• Acid pKa: 14.734713
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4126296
• LogD (pH = 7.4): 3.415661
• Log P: 3.4157
• Molar Refractivity: 85.3518 cm^3
• Polarizability: 25.053032 Å^3
• Polar Surface Area: 56.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.018

Product Information

• Purity: 95%
• Salt Data: HBr