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

• ChemBase ID: 234172
• Molecular Formular: C17H15BrN2O2S
• Molecular Mass: 391.2822
• Monoisotopic Mass: 390.00376073
• SMILES: n1c(c(sc1c1ncccc1)CC(=O)O)c1ccc(cc1)C.Br
• Canonical SMILES: OC(=O)Cc1sc(nc1c1ccc(cc1)C)c1ccccn1.Br
• InChI: InChI=1S/C17H14N2O2S.BrH/c1-11-5-7-12(8-6-11)16-14(10-15(20)21)22-17(19-16)13-4-2-3-9-18-13;/h2-9H,10H2,1H3,(H,20,21);1H
• InChIKey: RPZCFXAMZQENCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08448142
• PubChem SID: 164290082
• PubChem CID: 20847936

CALCULATED PROPERTIES

• Acid pKa: 4.766548
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3352551
• LogD (pH = 7.4): 1.5591222
• Log P: 4.1416717
• Molar Refractivity: 94.7362 cm^3
• Polarizability: 34.402203 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.953

Product Information

• Purity: 95%
• Salt Data: HBr