4-methyl-2-(morpholin-4-yl)-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 30839
• Molecular Formular: C9H12N2O3S
• Molecular Mass: 228.26818
• Monoisotopic Mass: 228.05686325
• SMILES: c1(sc(c(n1)C)C(=O)O)N1CCOCC1
• Canonical SMILES: OC(=O)c1sc(nc1C)N1CCOCC1
• InChI: InChI=1S/C9H12N2O3S/c1-6-7(8(12)13)15-9(10-6)11-2-4-14-5-3-11/h2-5H2,1H3,(H,12,13)
• InChIKey: IGJJRJBRRJIZBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(morpholin-4-yl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-2-(morpholin-4-yl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 4-Methyl-2-morpholin-4-yl-1,3-thiazole-5-carboxylic acid; 4-methyl-2-morpholinothiazole-5-carboxylic acid; 4-Methyl-2-morpholin-4-yl-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD07643242
• PubChem SID: 160994146
• PubChem CID: 6484194

CALCULATED PROPERTIES

• Acid pKa: 3.8888028
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.49120793
• LogD (pH = 7.4): -2.0931184
• Log P: 1.1272246
• Molar Refractivity: 55.8746 cm^3
• Polarizability: 20.839478 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.621

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%