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

• ChemBase ID: 54808
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: C(=C(\NC)/C)\C(=O)OCC
• Canonical SMILES: CCOC(=O)/C=C(\NC)/C
• InChI: InChI=1S/C7H13NO2/c1-4-10-7(9)5-6(2)8-3/h5,8H,4H2,1-3H3/b6-5-
• InChIKey: FARYTWBWLZAXNK-WAYWQWQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2Z)-3-(methylamino)but-2-enoate
• IUPAC Traditional name: ethyl (2Z)-3-(methylamino)but-2-enoate
• Synonyms: Ethyl 3-(methylamino)-2-butenoate

Database IDs

• CAS Number: 870-85-9
• MDL Number: MFCD03060877
• PubChem SID: 162059571
• PubChem CID: 6112842

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.08601928
• LogD (pH = 7.4): 0.5361074
• Log P: 0.54630905
• Molar Refractivity: 41.038 cm^3
• Polarizability: 15.291478 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false