2-[2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)phenyl]acetic acid hydrobromide

• ChemBase ID: 250583
• Molecular Formular: C13H14BrNO3S
• Molecular Mass: 344.22416
• Monoisotopic Mass: 342.98777631
• SMILES: n1c(csc1C)c1cc(CC(=O)O)c(cc1)OC.Br
• Canonical SMILES: COc1ccc(cc1CC(=O)O)c1csc(n1)C.Br
• InChI: InChI=1S/C13H13NO3S.BrH/c1-8-14-11(7-18-8)9-3-4-12(17-2)10(5-9)6-13(15)16;/h3-5,7H,6H2,1-2H3,(H,15,16);1H
• InChIKey: LWQGVKJZKOEEBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)phenyl]acetic acid hydrobromide
• IUPAC Traditional name: [2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)phenyl]acetic acid hydrobromide
• Synonyms: [2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)phenyl]acetic acid hydrobromide

Database IDs

• MDL Number: MFCD07352239
• PubChem SID: 164306493
• PubChem CID: 16258779

CALCULATED PROPERTIES

• Acid pKa: 4.5612664
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2707554
• LogD (pH = 7.4): -0.50093627
• Log P: 2.268256
• Molar Refractivity: 68.2421 cm^3
• Polarizability: 27.51773 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 2.375

Product Information

• Purity: 95%
• Salt Data: HBr