2-[2-(2-chloroacetamido)-1,3-thiazol-4-yl]-2-(methoxyimino)acetic acid

• ChemBase ID: 34279
• Molecular Formular: C8H8ClN3O4S
• Molecular Mass: 277.68482
• Monoisotopic Mass: 276.99240443
• SMILES: ClCC(=O)Nc1scc(n1)/C(=N/OC)/C(=O)O
• Canonical SMILES: CO/N=C(/c1csc(n1)NC(=O)CCl)\C(=O)O
• InChI: InChI=1S/C8H8ClN3O4S/c1-16-12-6(7(14)15)4-3-17-8(10-4)11-5(13)2-9/h3H,2H2,1H3,(H,14,15)(H,10,11,13)/b12-6-
• InChIKey: JVFVSVLCXCDOPD-SDQBBNPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-chloroacetamido)-1,3-thiazol-4-yl]-2-(methoxyimino)acetic acid; (2Z)-2-[2-(2-chloroacetamido)-1,3-thiazol-4-yl]-2-(methoxyimino)acetic acid
• IUPAC Traditional name: [2-(2-chloroacetamido)-1,3-thiazol-4-yl](methoxyimino)acetic acid; (2Z)-[2-(2-chloroacetamido)-1,3-thiazol-4-yl](methoxyimino)acetic acid
• Synonyms: (Z)-2-(2-Chloroacetamido)-α-(methoxyimino)-4-thiazoleacetic acid; (2Z)-{2-[(Chloroacetyl)amino]-1,3-thiazol-4-yl}(methoxyimino)acetic acid; (Z)-2-(2-氯乙酰氨基)-α-(甲氧亚氨基)-4-噻唑乙酸

Database IDs

• CAS Number: 64486-18-6
• EC Number: 264-916-4
• MDL Number: MFCD00067025
• PubChem SID: 160997586
• PubChem CID: 5858790

CALCULATED PROPERTIES

• Acid pKa: 2.470228
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5290214
• LogD (pH = 7.4): -2.1309333
• Log P: 1.3818753
• Molar Refractivity: 60.4856 cm^3
• Polarizability: 22.687305 Å^3
• Polar Surface Area: 100.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Safety Statements: 26-27-36/37/39
• TSCA Listed: false

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C8H8ClN3O4S