3-[(2-methyl-1,3-thiazol-5-yl)methyl]benzoic acid hydrochloride

• ChemBase ID: 285185
• Molecular Formular: C12H12ClNO2S
• Molecular Mass: 269.74718
• Monoisotopic Mass: 269.02772731
• SMILES: n1c(sc(c1)Cc1cc(C(=O)O)ccc1)C.Cl
• Canonical SMILES: Cc1ncc(s1)Cc1cccc(c1)C(=O)O.Cl
• InChI: InChI=1S/C12H11NO2S.ClH/c1-8-13-7-11(16-8)6-9-3-2-4-10(5-9)12(14)15;/h2-5,7H,6H2,1H3,(H,14,15);1H
• InChIKey: KORSDNMEDVBTBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methyl-1,3-thiazol-5-yl)methyl]benzoic acid hydrochloride
• IUPAC Traditional name: 3-[(2-methyl-1,3-thiazol-5-yl)methyl]benzoic acid hydrochloride
• Synonyms: 3-[(2-methyl-1,3-thiazol-5-yl)methyl]benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD20731211
• PubChem SID: 180670716
• PubChem CID: 56828102

CALCULATED PROPERTIES

• Acid pKa: 4.2657304
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.184091
• LogD (pH = 7.4): -0.48204952
• Log P: 2.1675165
• Molar Refractivity: 62.6386 cm^3
• Polarizability: 23.563437 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.795

Product Information

• Purity: 95%