ethyl 2-[2-(2-chloroacetamido)-1,3-thiazol-4-yl]acetate

• ChemBase ID: 26863
• Molecular Formular: C9H11ClN2O3S
• Molecular Mass: 262.71324
• Monoisotopic Mass: 262.0178909
• SMILES: c1(nc(CC(=O)OCC)cs1)NC(=O)CCl
• Canonical SMILES: CCOC(=O)Cc1csc(n1)NC(=O)CCl
• InChI: InChI=1S/C9H11ClN2O3S/c1-2-15-8(14)3-6-5-16-9(11-6)12-7(13)4-10/h5H,2-4H2,1H3,(H,11,12,13)
• InChIKey: HIQNYVMHIBFTCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[2-(2-chloroacetamido)-1,3-thiazol-4-yl]acetate
• IUPAC Traditional name: ethyl 2-[2-(2-chloroacetamido)-1,3-thiazol-4-yl]acetate
• Synonyms: ethyl 2-{2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl}acetate; Ethyl 2-(2-chloroacetamido)-4-thiazoleacetate; Ethyl {2-[(chloroacetyl)amino]-1,3-thiazol-4-yl}acetate; 2-(2-氯乙酰氨基)-4-噻唑乙酸乙酯

Database IDs

• CAS Number: 19749-93-0
• MDL Number: MFCD00274638
• PubChem SID: 24868181; 160990170
• PubChem CID: 470180

CALCULATED PROPERTIES

• Acid pKa: 10.598571
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6176399
• LogD (pH = 7.4): 1.6173823
• Log P: 1.6176434
• Molar Refractivity: 60.8092 cm^3
• Polarizability: 23.174852 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-148 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C9H11ClN2O3S

DETAILS

Sigma Aldrich - 445436

Packaging
1 g in glass bottle
10 g in poly bottle