4-(2,5-dimethylfuran-3-yl)-1,3-thiazol-2-amine hydrobromide

• ChemBase ID: 261984
• Molecular Formular: C9H11BrN2OS
• Molecular Mass: 275.16544
• Monoisotopic Mass: 273.97754598
• SMILES: c1(c2nc(sc2)N)c(oc(c1)C)C.Br
• Canonical SMILES: Cc1oc(c(c1)c1csc(n1)N)C.Br
• InChI: InChI=1S/C9H10N2OS.BrH/c1-5-3-7(6(2)12-5)8-4-13-9(10)11-8;/h3-4H,1-2H3,(H2,10,11);1H
• InChIKey: JLSFCPKGGAAMER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dimethylfuran-3-yl)-1,3-thiazol-2-amine hydrobromide
• IUPAC Traditional name: 4-(2,5-dimethylfuran-3-yl)-1,3-thiazol-2-amine hydrobromide
• Synonyms: 4-(2,5-dimethylfuran-3-yl)-1,3-thiazol-2-amine hydrobromide

Database IDs

• MDL Number: MFCD12913045
• PubChem SID: 164317894
• PubChem CID: 45791949

CALCULATED PROPERTIES

• Acid pKa: 16.64356
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0471697
• LogD (pH = 7.4): 2.059645
• Log P: 2.0598066
• Molar Refractivity: 53.0171 cm^3
• Polarizability: 20.582516 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.201

Product Information

• Purity: 95%