2-(2-benzyl-1,3-thiazol-4-yl)acetic acid

• ChemBase ID: 256966
• Molecular Formular: C12H11NO2S
• Molecular Mass: 233.28624
• Monoisotopic Mass: 233.0510496
• SMILES: n1c(scc1CC(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)Cc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C12H11NO2S/c14-12(15)7-10-8-16-11(13-10)6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,14,15)
• InChIKey: UJRCHAXRBQIJNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-benzyl-1,3-thiazol-4-yl)acetic acid
• IUPAC Traditional name: (2-benzyl-1,3-thiazol-4-yl)acetic acid
• Synonyms: (2-benzyl-1,3-thiazol-4-yl)acetic acid

Database IDs

• CAS Number: 16441-28-4
• MDL Number: MFCD10007085
• PubChem SID: 164312876
• PubChem CID: 24278472

CALCULATED PROPERTIES

• Acid pKa: 4.326824
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.362054
• LogD (pH = 7.4): -0.3679875
• Log P: 2.4221678
• Molar Refractivity: 61.3646 cm^3
• Polarizability: 23.667677 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 1.825

Product Information

• Purity: 95%