methyl 2-methoxy-2-(prop-2-enamido)acetate

• ChemBase ID: 138161
• Molecular Formular: C7H11NO4
• Molecular Mass: 173.16654
• Monoisotopic Mass: 173.06880784
• SMILES: COC(C(=O)OC)NC(=O)C=C
• Canonical SMILES: C=CC(=O)NC(C(=O)OC)OC
• InChI: InChI=1S/C7H11NO4/c1-4-5(9)8-6(11-2)7(10)12-3/h4,6H,1H2,2-3H3,(H,8,9)
• InChIKey: JMSTYCQEPRPFBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methoxy-2-(prop-2-enamido)acetate
• IUPAC Traditional name: methyl 2-methoxy-2-(prop-2-enamido)acetate
• Synonyms: Methyl 2-acrylamido-2-methoxyacetate; 甲基2-丙烯酰胺基-2-甲氧基乙酸酯

Database IDs

• CAS Number: 77402-03-0
• EC Number: 401-890-7
• MDL Number: MFCD00012207
• PubChem SID: 162232419
• PubChem CID: 156893

CALCULATED PROPERTIES

• Acid pKa: 11.469689
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.07205643
• LogD (pH = 7.4): -0.072087854
• Log P: -0.07205507
• Molar Refractivity: 40.8136 cm^3
• Polarizability: 16.161669 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: AI8967330
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 45-46-22-36
• Safety Statements: 53-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H319-H340-H350
• GHS Precautionary statements: P201-P305 + P351 + P338-P308 + P313
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C7H11NO4