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

• ChemBase ID: 101445
• Molecular Formular: C8H10N2O3S
• Molecular Mass: 214.2416
• Monoisotopic Mass: 214.04121319
• SMILES: c1(sc(cn1)C(=O)O)N1CCOCC1
• Canonical SMILES: OC(=O)c1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C8H10N2O3S/c11-7(12)6-5-9-8(14-6)10-1-3-13-4-2-10/h5H,1-4H2,(H,11,12)
• InChIKey: NILKOMDINYFEEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 332345-29-6
• MDL Number: MFCD09966151
• PubChem SID: 162087099
• PubChem CID: 15475835

CALCULATED PROPERTIES

• Acid pKa: 4.042191
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.47502828
• LogD (pH = 7.4): -2.13964
• Log P: 0.9958543
• Molar Refractivity: 51.2831 cm^3
• Polarizability: 19.104046 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%