methyl 2-(N-methylprop-2-enamido)acetate

• ChemBase ID: 302320
• Molecular Formular: C7H11NO3
• Molecular Mass: 157.16714
• Monoisotopic Mass: 157.07389322
• SMILES: CN(CC(=O)OC)C(=O)C=C
• Canonical SMILES: COC(=O)CN(C(=O)C=C)C
• InChI: InChI=1S/C7H11NO3/c1-4-6(9)8(2)5-7(10)11-3/h4H,1,5H2,2-3H3
• InChIKey: ZCQGVFNHUATAJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(N-methylprop-2-enamido)acetate
• IUPAC Traditional name: methyl 2-(N-methylprop-2-enamido)acetate
• Synonyms: Methyl N-methyl-N-(1-oxo-2-propenyl)glycinate; N-Acryloylsarcosine methyl ester; N-丙烯酰肌氨酸甲酯

Database IDs

• CAS Number: 72065-23-7
• MDL Number: MFCD00151792
• Beilstein Number: 4964477

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.2027661
• LogD (pH = 7.4): -0.20276582
• Log P: -0.20276582
• Molar Refractivity: 39.7607 cm^3
• Polarizability: 15.411433 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 96°C/0.4mm
• Flash Point: >110°C(230°F)
• Density: 1.02
• Refractive Index: 1.4770

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 97%, stab. with 250ppm 4-methoxyphenol