2-(2-methyl-1,3-thiazol-5-yl)acetic acid

• ChemBase ID: 113554
• Molecular Formular: C6H7NO2S
• Molecular Mass: 157.19028
• Monoisotopic Mass: 157.01974947
• SMILES: n1c(sc(CC(=O)O)c1)C
• Canonical SMILES: Cc1ncc(s1)CC(=O)O
• InChI: InChI=1S/C6H7NO2S/c1-4-7-3-5(10-4)2-6(8)9/h3H,2H2,1H3,(H,8,9)
• InChIKey: DVFWNODYANYNMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1,3-thiazol-5-yl)acetic acid
• IUPAC Traditional name: (2-methyl-1,3-thiazol-5-yl)acetic acid
• Synonyms: (2-Methyl-thiazol-5-yl)-acetic acid

Database IDs

• CAS Number: 52454-65-6
• MDL Number: MFCD03731189
• PubChem SID: 162097941
• PubChem CID: 6852046

CALCULATED PROPERTIES

• Acid pKa: 2.7473755
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0097189
• LogD (pH = 7.4): -2.6338425
• Log P: -0.09051303
• Molar Refractivity: 36.7988 cm^3
• Polarizability: 14.174123 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.235

Product Information

• Purity: 95+%