ethyl 2-(2-formamido-1,3-thiazol-4-yl)acetate

• ChemBase ID: 138152
• Molecular Formular: C8H10N2O3S
• Molecular Mass: 214.2416
• Monoisotopic Mass: 214.04121319
• SMILES: CCOC(=O)Cc1csc(n1)NC=O
• Canonical SMILES: CCOC(=O)Cc1csc(n1)NC=O
• InChI: InChI=1S/C8H10N2O3S/c1-2-13-7(12)3-6-4-14-8(10-6)9-5-11/h4-5H,2-3H2,1H3,(H,9,10,11)
• InChIKey: UAGSMUJDTUOTFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-formamido-1,3-thiazol-4-yl)acetate
• IUPAC Traditional name: ethyl 2-(2-formamido-1,3-thiazol-4-yl)acetate
• Synonyms: Ethyl 2-(formylamino)-4-thiazoleacetate; Ethyl 2-(2-formamidothiazol-4-yl)acetate; 甲酰氨基噻唑乙酸乙酯

Database IDs

• CAS Number: 64987-05-9
• EC Number: 265-300-8
• MDL Number: MFCD00010411
• PubChem SID: 162232410
• PubChem CID: 688091

CALCULATED PROPERTIES

• Acid pKa: 10.984333
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0315993
• LogD (pH = 7.4): 1.0314934
• Log P: 1.0316008
• Molar Refractivity: 51.5655 cm^3
• Polarizability: 19.439186 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-132 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 95+%; 97%
• Empirical Formula (Hill Notation): C8H10N2O3S