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

• ChemBase ID: 231283
• Molecular Formular: C13H14BrNO2S
• Molecular Mass: 328.22476
• Monoisotopic Mass: 326.99286169
• SMILES: c1(c(nc(s1)C)c1ccc(cc1)C)CC(=O)O.Br
• Canonical SMILES: OC(=O)Cc1sc(nc1c1ccc(cc1)C)C.Br
• InChI: InChI=1S/C13H13NO2S.BrH/c1-8-3-5-10(6-4-8)13-11(7-12(15)16)17-9(2)14-13;/h3-6H,7H2,1-2H3,(H,15,16);1H
• InChIKey: XKFNDPSGAPGKQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08448140
• PubChem SID: 164287193
• PubChem CID: 20848003

CALCULATED PROPERTIES

• Acid pKa: 4.8590093
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3383834
• LogD (pH = 7.4): 0.5687904
• Log P: 3.071788
• Molar Refractivity: 66.6042 cm^3
• Polarizability: 26.760336 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 2.554

Product Information

• Purity: 95%
• Salt Data: HBr