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

• ChemBase ID: 230924
• Molecular Formular: C12H11BrFNO2S
• Molecular Mass: 332.1886432
• Monoisotopic Mass: 330.96778982
• SMILES: c1(c(nc(s1)C)c1ccc(cc1)F)CC(=O)O.Br
• Canonical SMILES: OC(=O)Cc1sc(nc1c1ccc(cc1)F)C.Br
• InChI: InChI=1S/C12H10FNO2S.BrH/c1-7-14-12(10(17-7)6-11(15)16)8-2-4-9(13)5-3-8;/h2-5H,6H2,1H3,(H,15,16);1H
• InChIKey: UFYSPWVVTYDQTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08448141
• PubChem SID: 164286834
• PubChem CID: 20847916

CALCULATED PROPERTIES

• Acid pKa: 4.4702783
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6262374
• LogD (pH = 7.4): -0.1379473
• Log P: 2.7010686
• Molar Refractivity: 61.7794 cm^3
• Polarizability: 24.691557 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 188°C
• Hydrophobicity(logP): 2.205

Product Information

• Purity: 95%
• Salt Data: HBr