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

• ChemBase ID: 30378
• Molecular Formular: C6H7NO2S
• Molecular Mass: 157.19028
• Monoisotopic Mass: 157.01974947
• SMILES: n1c(CC(=O)O)csc1C
• Canonical SMILES: Cc1nc(cs1)CC(=O)O
• InChI: InChI=1S/C6H7NO2S/c1-4-7-5(3-10-4)2-6(8)9/h3H,2H2,1H3,(H,8,9)
• InChIKey: RJCFWJNYLJRLRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1,3-thiazol-4-yl)acetic acid
• IUPAC Traditional name: (2-methyl-1,3-thiazol-4-yl)acetic acid
• Synonyms: 2-(2-methyl-1,3-thiazol-4-yl)acetic acid; 4-(Carboxymethyl)-2-methyl-1,3-thiazole; (2-Methyl-1,3-thiazol-4-yl)acetic acid; (2-Methyl-thiazol-4-yl)-acetic acid; 2-(2-methylthiazol-4-yl)acetic acid

Database IDs

• CAS Number: 13797-62-1
• MDL Number: MFCD02669593
• PubChem SID: 160993685
• PubChem CID: 854632

CALCULATED PROPERTIES

• Acid pKa: 2.6227248
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.75369066
• LogD (pH = 7.4): -2.3845956
• Log P: 0.27121934
• Molar Refractivity: 36.6427 cm^3
• Polarizability: 14.1727085 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123.5-124.5°C
• Partition Coefficient: 0.235

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%