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

• ChemBase ID: 30622
• Molecular Formular: C8H10N2O2S
• Molecular Mass: 198.2422
• Monoisotopic Mass: 198.04629857
• SMILES: c1(ncc(s1)C=O)N1CCOCC1
• Canonical SMILES: O=Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C8H10N2O2S/c11-6-7-5-9-8(13-7)10-1-3-12-4-2-10/h5-6H,1-4H2
• InChIKey: VDZWHWVAMDQEBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 2-(morpholin-4-yl)-1,3-thiazole-5-carbaldehyde
• Synonyms: 2-morpholin-4-yl-1,3-thiazole-5-carbaldehyde; 5-Formyl-2-(morpholin-4-yl)-1,3-thiazole; 2-(Morpholin-4-yl)-1,3-thiazole-5-carboxaldehyde 97%; 2-(morpholin-4-yl)-1,3-thiazole-5-carbaldehyde; 2-(4-Morpholino)thiazole-5-carboxaldehyde; 2-(4-Morpholinyl)thiazole-5-carboxaldehyde; 2-Morpholino-1,3-thiazole-5-carbaldehyde; 2-(4-吗啉基)噻唑-5-甲醛

Database IDs

• CAS Number: 1011-41-2
• MDL Number: MFCD01568825
• PubChem SID: 160993929
• PubChem CID: 1479770

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0507181
• LogD (pH = 7.4): 1.050773
• Log P: 1.0507737
• Molar Refractivity: 50.6109 cm^3
• Polarizability: 18.579016 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162.5-164.5°C; 163 - 165°C; 165 - 166 °C
• Hydrophobicity(logP): 0.79

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Keep Cold/Store under Argon; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 95%; 97%