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

• ChemBase ID: 75935
• Molecular Formular: C8H10N2O3S
• Molecular Mass: 214.2416
• Monoisotopic Mass: 214.04121319
• SMILES: n1c(N2CCOCC2)scc1C(=O)O
• Canonical SMILES: OC(=O)c1csc(n1)N1CCOCC1
• InChI: InChI=1S/C8H10N2O3S/c11-7(12)6-5-14-8(9-6)10-1-3-13-4-2-10/h5H,1-4H2,(H,11,12)
• InChIKey: JXQGQYNBVNKCAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(morpholin-4-yl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-morpholino-1,3-thiazole-4-carboxylic acid; 4-Carboxy-2-(morpholin-4-yl)-1,3-thiazole; 4-(4-Carboxy-1,3-thiazol-2-yl)morpholine; 2-(Morpholin-4-yl)-1,3-thiazole-4-carboxylic acid 97%; 2-morpholinothiazole-4-carboxylic acid

Database IDs

• CAS Number: 906353-04-6
• MDL Number: MFCD09702410
• PubChem SID: 162040853
• PubChem CID: 24229698

CALCULATED PROPERTIES

• Acid pKa: 3.9242325
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.33469123
• LogD (pH = 7.4): -1.9525012
• Log P: 1.2492652
• Molar Refractivity: 51.127 cm^3
• Polarizability: 19.100164 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175-177°C

Safety Information

• Storage Warning: Toxic/Harmful/Keep Cold

Product Information

• Purity: 97%