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

• ChemBase ID: 30926
• Molecular Formular: C9H12N2O2S
• Molecular Mass: 212.26878
• Monoisotopic Mass: 212.06194863
• SMILES: c1(nc(c(s1)C=O)C)N1CCOCC1
• Canonical SMILES: O=Cc1sc(nc1C)N1CCOCC1
• InChI: InChI=1S/C9H12N2O2S/c1-7-8(6-12)14-9(10-7)11-2-4-13-5-3-11/h6H,2-5H2,1H3
• InChIKey: MJRSIYGQMLZBIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 90437-72-2
• MDL Number: MFCD04624258
• PubChem SID: 160994233
• PubChem CID: 2400473

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1821021
• LogD (pH = 7.4): 1.1821434
• Log P: 1.1821439
• Molar Refractivity: 55.2024 cm^3
• Polarizability: 20.32202 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 1.289

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%