4-(5-methoxy-2-methyl-1-benzofuran-3-yl)-1,3-thiazol-2-amine hydrobromide

• ChemBase ID: 195002
• Molecular Formular: C13H13BrN2O2S
• Molecular Mass: 341.22352
• Monoisotopic Mass: 339.98811067
• SMILES: c1(c2nc(sc2)N)c(oc2c1cc(cc2)OC)C.Br
• Canonical SMILES: COc1ccc2c(c1)c(c1csc(n1)N)c(o2)C.Br
• InChI: InChI=1S/C13H12N2O2S.BrH/c1-7-12(10-6-18-13(14)15-10)9-5-8(16-2)3-4-11(9)17-7;/h3-6H,1-2H3,(H2,14,15);1H
• InChIKey: HMJGWCNMZKQLNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methoxy-2-methyl-1-benzofuran-3-yl)-1,3-thiazol-2-amine hydrobromide
• IUPAC Traditional name: 4-(5-methoxy-2-methyl-1-benzofuran-3-yl)-1,3-thiazol-2-amine hydrobromide

Database IDs

• PubChem SID: 164250912
• PubChem CID: 44660526

CALCULATED PROPERTIES

• Acid pKa: 16.630465
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.709416
• LogD (pH = 7.4): 2.721298
• Log P: 2.7214518
• Molar Refractivity: 70.6583 cm^3
• Polarizability: 28.848753 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HBr
• Classification: Rare Derivatives of Natural Compounds