methyl (2Z)-3-(methylamino)but-2-enoate

• ChemBase ID: 295587
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: C/C(=C/C(=O)OC)/NC
• Canonical SMILES: CN/C(=C\C(=O)OC)/C
• InChI: InChI=1S/C6H11NO2/c1-5(7-2)4-6(8)9-3/h4,7H,1-3H3/b5-4-
• InChIKey: QAKYFFYZPIPLDN-PLNGDYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2Z)-3-(methylamino)but-2-enoate
• IUPAC Traditional name: methyl (2Z)-3-(methylamino)but-2-enoate
• Synonyms: Methyl 3-methylaminobut-2-enoate; Methyl 3-methylaminocrotonate; 3-甲氧基氨基巴豆酸甲酯

Database IDs

• CAS Number: 13412-12-9
• MDL Number: MFCD00027383
• PubChem SID: 180681118
• PubChem CID: 5702622

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.18950108
• LogD (pH = 7.4): 0.18950108
• Log P: 0.18950108
• Molar Refractivity: 36.2894 cm^3
• Polarizability: 13.457127 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-63°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%