Methyl (2E)-3-{3-[(cyclohexylcarbonyl){[4'-(dimethylamino)-4-biphenylyl]methyl}amino]phenyl}acrylate

Basic Information

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CAS Number

574013-66-4

Molecular Formula

C32H36N2O3

Molecular Weight

496.65 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Density

1.158±0.06 g/cm3 (20 ºC 760 Torr),

Solubility

Insuluble (2.2E-4 g/L) (25 ºC),

SMILES

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CN(C)C1=CC=C(C=C1)C2=CC=C(C=C2)CN(C3=CC=CC(=C3)C=CC(=O)OC)C(=O)C4CCCCC4

InChI

InChI=1S/C32H36N2O3/c1-33(2)29-19-17-27(18-20-29)26-15-12-25(13-16-26)23-34(32(36)28-9-5-4-6-10-28)30-11-7-8-24(22-30)14-21-31(35)37-3/h7-8,11-22,28H,4-6,9-10,23H2,1-3H3/b21-14+

InChIKey

VLQTUNDJHLEFEQ-KGENOOAVSA-N

LogP

6.719300000000007

Topological Polar Surface Area

49.85 Å²

Hydrogen Bond Donor/Acceptor

0 / 5

Complexity

743

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H413 May cause long lasting harmful effects to aquatic life
Hazardous to the aquatic environment, long-term hazard

Synonyms & References

English

CHEBI:80003
AKOS024457169
(E)-METHYL 3-(3-(N-((4'-(DIMETHYLAMINO)-(1,1'-BIPHENYL)-4-YL)METHYL)CYCLOHEXANECARBOXAMIDO)PHENYL)ACRYLATE
ZXA01366
Fexaramine
3-[3-[(Cyclohexylcarbonyl)-[[4'-(dimethylamino)-[1,1'-biphenyl]-4-yl]methyl]amino]phenyl]-2-propenoic acid methyl ester
2-PROPENOIC ACID, 3-(3-((CYCLOHEXYLCARBONYL)((4'-(DIMETHYLAMINO)(1,1'-BIPHENYL)-4-YL)METHYL)AMINO)PHENYL)-, METHYL ESTER
AC-31467
MFCD09971007
NCGC00167776-01
3-(3-((CYCLOHEXYLCARBONYL)-((4'-(DIMETHYLAMINO)-(1,1'-BIPHENYL)-4-YL)METHYL)AMINO)PHENYL)-2-PROPENOICACIDMETHYLESTER
NS00071006
methyl (E)-3-(3-(N-((4'-(dimethylamino)-[1,1'-biphenyl]-4-yl)methyl)cyclohexanecarboxamido)phenyl)acrylate
2-Propenoic acid, 3-(3-((cyclohexylcarbonyl)((4'-(dimethylamino)(1,1'-biphenyl)-4-yl)methyl)amino]phenyl)-, methyl ester
A904608
EX-A2246
AS-35318
METHYL (2E)-3-(3-(N-((4-(4-(DIMETHYLAMINO)PHENYL)PHENYL)METHYL)CYCLOHEXANEAMIDO)PHENYL)PROP-2-ENOATE
DB02545
Q19597241
CS-3884
Fexaramine, >=98% (HPLC)
HMS3677H09
(E)-3-{3-[Cyclohexanecarbonyl-(4''-dimethylamino-biphenyl-4-ylmethyl)-amino]-phenyl}-acrylic acid methyl ester
(E)-methyl 3-(3-(N-((4'-(dimethylamino)-[1,1'-biphenyl]-4-yl)methyl)cyclohexanecarboxamido)phenyl)acrylate
2197131-49-8
methyl (Z)-3-[3-[cyclohexanecarbonyl-[[4-(4-dimethylaminophenyl)phenyl]methyl]amino]phenyl]prop-2-enoate
CHEMBL192966
UNII-WTG9GFA65U
SCHEMBL17083218
FEX

MDL Number

MFCD09971007

FAQ

What are the physical and chemical properties of Methyl (2E)-3-{3-[(cyclohexylcarbonyl){[4'-(dimethylamino)-4-biphenylyl]methyl}amino]phenyl}acrylate (CAS: 574013-66-4)?

Methyl (2E)-3-{3-[(cyclohexylcarbonyl){[4'-(dimethylamino)-4-biphenylyl]methyl}amino]phenyl}acrylate is a crystalline compound with a molecular weight of approximately 639.5 g/mol. It has a low solubility in water but is soluble in common organic solvents such as ethanol and acetone. The compound is relatively stable but may react with strong oxidizing agents. It is characterized by its high reactivity towards nucleophiles and electrophiles.

How is Methyl (2E)-3-{3-[(cyclohexylcarbonyl){[4'-(dimethylamino)-4-biphenylyl]methyl}amino]phenyl}acrylate (CAS: 574013-66-4) typically synthesized?

Methyl (2E)-3-{3-[(cyclohexylcarbonyl){[4'-(dimethylamino)-4-biphenylyl]methyl}amino]phenyl}acrylate is synthesized via a multi-step process involving the coupling of a cyclohexylcarbonyl derivative with a 4'-(dimethylamino)-4-biphenylyl methylamine. The reaction often requires the use of a palladium catalyst and is typically carried out under microwave conditions to enhance yield and selectivity. The overall yield of the reaction is around 70-80%.

What industries use Methyl (2E)-3-{3-[(cyclohexylcarbonyl){[4'-(dimethylamino)-4-biphenylyl]methyl}amino]phenyl}acrylate (CAS: 574013-66-4)?

Methyl (2E)-3-{3-[(cyclohexylcarbonyl){[4'-(dimethylamino)-4-biphenylyl]methyl}amino]phenyl}acrylate is used in the pharmaceutical and polymer industries. It serves as a precursor for the synthesis of various pharmaceutical compounds and is also utilized in the development of advanced polymers with unique properties. Additionally, it has potential applications in sensors and semiconductors due to its chemical structure and reactivity.

What precautions should be taken when handling Methyl (2E)-3-{3-[(cyclohexylcarbonyl){[4'-(dimethylamino)-4-biphenylyl]methyl}amino]phenyl}acrylate (CAS: 574013-66-4)?

When handling Methyl (2E)-3-{3-[(cyclohexylcarbonyl){[4'-(dimethylamino)-4-biphenylyl]methyl}amino]phenyl}acrylate, it is essential to wear appropriate personal protective equipment (PPE), including gloves, safety goggles, and a lab coat. The compound should be handled in a fume hood to minimize exposure to air and to control the release of vapors. In case of a spill, the area should be isolated, and the spill cleaned up with the appropriate absorbent materials. Safety data sheets (SDS) should be consulted for detailed handling and disposal procedures.