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

• ChemBase ID: 235888
• Molecular Formular: C9H12N2O3S
• Molecular Mass: 228.26818
• Monoisotopic Mass: 228.05686325
• SMILES: n1c(scc1CN1CCOCC1)C(=O)O
• Canonical SMILES: OC(=O)c1scc(n1)CN1CCOCC1
• InChI: InChI=1S/C9H12N2O3S/c12-9(13)8-10-7(6-15-8)5-11-1-3-14-4-2-11/h6H,1-5H2,(H,12,13)
• InChIKey: OWHANKLGHRGLRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12113469
• PubChem SID: 164291798
• PubChem CID: 17842387

CALCULATED PROPERTIES

• Acid pKa: 2.29282
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0771084
• LogD (pH = 7.4): -3.001071
• Log P: -1.5278723
• Molar Refractivity: 55.0948 cm^3
• Polarizability: 21.282671 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.692

Product Information

• Purity: 95%