2-(diethylamino)-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 18582
• Molecular Formular: C8H12N2OS
• Molecular Mass: 184.25868
• Monoisotopic Mass: 184.06703401
• SMILES: c1(ncc(s1)C=O)N(CC)CC
• Canonical SMILES: CCN(c1ncc(s1)C=O)CC
• InChI: InChI=1S/C8H12N2OS/c1-3-10(4-2)8-9-5-7(6-11)12-8/h5-6H,3-4H2,1-2H3
• InChIKey: KMNXYBHVYDCCNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diethylamino)-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 2-(diethylamino)-1,3-thiazole-5-carbaldehyde
• Synonyms: 2-Diethylamino-thiazole-5-carbaldehyde; 2-(Diethylamino)-1,3-thiazole-5-carboxaldehyde; 2-(Diethylamino)thiazole-5-carboxaldehyde; 2-(Diethylamino)-1,3-thiazole-5-carbaldehyde; 2-(二乙基氨基)噻唑-5-甲醛

Database IDs

• CAS Number: 92940-24-4
• MDL Number: MFCD01568828
• PubChem SID: 160981889
• PubChem CID: 2785412

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.982831
• LogD (pH = 7.4): 1.9828894
• Log P: 1.9828901
• Molar Refractivity: 51.0336 cm^3
• Polarizability: 18.546606 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120 °C @ 0.1 mBar; 120°C/0.08mm
• Partition Coefficient: 1.324
• Hydrophobicity(logP): 2.193

Safety Information

• Storage Condition: Store under N2
• Storage Warning: Air Sensitive; IRRITANT; 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%; 95+%; 99%