methyl 3-(methylamino)but-2-enoate

• ChemBase ID: 86460
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: O=C(/C=C(/NC)\C)OC
• 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
• InChIKey: QAKYFFYZPIPLDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(methylamino)but-2-enoate; methyl (2E)-3-(methylamino)but-2-enoate
• IUPAC Traditional name: methyl 3-(methylamino)but-2-enoate; methyl (2E)-3-(methylamino)but-2-enoate
• Synonyms: Methyl 3-(methylamino)but-2-enoate; Methyl 3-(methylamino)crotonate; methyl 3-(methylamino)but-2-enoate; ETHYL 3-METHYLAMINOCROTONATE

Database IDs

• CAS Number: 13412-12-9
• MDL Number: MFCD00027383
• PubChem SID: 162073576
• PubChem CID: 5846045

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: 62-68°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05205860

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - OR29585

Mixture of cis/trans isomers