(E)-4-[(4-methoxyphenyl)methylamino]-4-oxobut-2-enoic acid

Base Information

• Chemical Name: (E)-4-[(4-methoxyphenyl)methylamino]-4-oxobut-2-enoic acid
• CAS No.: 1207172-73-3
• Molecular Formula: C₁₂H₁₃NO₄
• Molecular Weight: 235.24
• DSSTox Substance ID: DTXSID501325975
• Nikkaji Number: J2.675.098I
• ChEMBL ID: CHEMBL1877374
• Mol file: 1207172-73-3.mol

Synonyms:1207172-73-3;(E)-4-[(4-methoxyphenyl)methylamino]-4-oxobut-2-enoic acid;4-Oxo-4-(4-methoxybenzylamino)-2-butenoic acid;(2E)-3-{[(4-METHOXYPHENYL)METHYL]CARBAMOYL}PROP-2-ENOIC ACID;(2E)-3-{[(4-methoxyphenyl)methyl]carbamoyl}prop-2-enoic acid, E;MLS000850829;SCHEMBL5323203;CHEMBL1877374;DTXSID501325975;HMS1447H14;HMS2786I18;CCG-51457;AKOS003522333;IDI1_017187;SMR000456846;CS-0246029;EN300-315419;4-[(4-methoxybenzyl)amino]-4-oxobut-2-enoic acid;SR-01000640753-1;(2E)-3-{[(4-METHOXYPHENYL)METHYL]CARBAMOYL}PROP-2-ENOICACID

Chemical Property of (E)-4-[(4-methoxyphenyl)methylamino]-4-oxobut-2-enoic acid

Chemical Property:

• XLogP3: 0.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 235.08445790
• Heavy Atom Count: 17
• Complexity: 293

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: COC1=CC=C(C=C1)CNC(=O)C=CC(=O)O
• Isomeric SMILES: COC1=CC=C(C=C1)CNC(=O)/C=C/C(=O)O

Technology Process of (E)-4-[(4-methoxyphenyl)methylamino]-4-oxobut-2-enoic acid

There total 1 articles about (E)-4-[(4-methoxyphenyl)methylamino]-4-oxobut-2-enoic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

ethyl (E)-4-[(4-methoxybenzyl)amino]-4-oxobut-2-enoate (1207172-72-2) → (E)-4-(4-methoxybenzylamino)-4-oxobut-2-enoic acid (1207172-73-3)

Guidance literature:

With water; lithium hydroxide; In methanol; at 20 ℃; for 2h;

DOI:10.1021/np900685z

Reference yield: 95.0%

(E)-4-(4-methoxybenzylamino)-4-oxobut-2-enoic acid (1207172-73-3) + (S)-tert-butyl 2-((S)-3-amino-2-(tert-butoxycarbonylamino)propanamido)-3-methylbutanoate (1207172-75-5) → (S)-tert-butyl 2-((S)-2-(tert-butoxycarbonylamino)-3-((E)-4-(4-methoxybenzylamino)-4-oxobut-2-enamido)propanamido)-3-methylbutanoate (1207172-76-6)

Guidance literature:

With benzotriazol-1-yloxytripyrrolidinophosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In dichloromethane; for 2h;

DOI:10.1021/np900685z

upstream raw materials:

ethyl (E)-4-[(4-methoxybenzyl)amino]-4-oxobut-2-enoate

Downstream raw materials:

(S)-tert-butyl 2-((S)-2-(tert-butoxycarbonylamino)-3-((E)-4-(4-methoxybenzylamino)-4-oxobut-2-enamido)propanamido)-3-methylbutanoate