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

• ChemBase ID: 145880
• Molecular Formular: C8H11N3O3S
• Molecular Mass: 229.25624
• Monoisotopic Mass: 229.05211223
• SMILES: CCOC(=O)/C(=N/OC)/c1csc(n1)N
• Canonical SMILES: CCOC(=O)/C(=N/OC)/c1csc(n1)N
• InChI: InChI=1S/C8H11N3O3S/c1-3-14-7(12)6(11-13-2)5-4-15-8(9)10-5/h4H,3H2,1-2H3,(H2,9,10)
• InChIKey: POBMBNPEUPDXRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetate
• IUPAC Traditional name: ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetate
• Synonyms: Ethyl 2-amino-α-(methoxyimino)-4-thiazoleacetate, predominantly syn; 2-氨基-α-(甲氧亚氨基)-4-噻唑乙酸乙酯，主要为顺式

Database IDs

• CAS Number: 64485-88-7
• EC Number: 264-912-2
• MDL Number: MFCD00010588
• PubChem SID: 162240080; 24856933
• PubChem CID: 5371522

CALCULATED PROPERTIES

• Acid pKa: 16.301588
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5105156
• LogD (pH = 7.4): 1.5138873
• Log P: 1.5139304
• Molar Refractivity: 55.0875 cm^3
• Polarizability: 20.795267 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-164 °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: 97%
• Empirical Formula (Hill Notation): C8H11N3O3S

DETAILS

Sigma Aldrich - 280151

Packaging
10, 50 g in glass bottle