3,4-Dichloro-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-phenylalanine

Basic Information

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CAS Number

80741-39-5

Molecular Formula

C14H17Cl2NO4

Molecular Weight

334.2 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ethers

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Melting Point

120 ºC

Boiling Point

478.1°C at 760 mmHg

Density

1.3859 (rough estimate)

Flash Point

242.9°C

Refractive Index

1.6200 (estimate)

Specific Rotation

15 º (c=1,MeOH)

SMILES

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CC(C)(C)OC(=O)NC(CC1=CC(=C(C=C1)Cl)Cl)C(=O)O

InChI

InChI=1S/C14H17Cl2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)7-8-4-5-9(15)10(16)6-8/h4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19)/t11-/m0/s1

InChIKey

UGZIQCCPEDCGGN-NSHDSACASA-N

LogP

3.5138000000000016

Topological Polar Surface Area

75.63 Å²

Hydrogen Bond Donor/Acceptor

2 / 5

Complexity

384

Safety Information

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Hazard Class

Class IRRITANT Class IRRITANT

Synonyms & References

English

A839970
80741-39-5
Boc-Phe(3,4-Cl2)-OH, >=98.0% (TLC)
MFCD00273436
N-tert-Butoxycarbonyl-L-3,4-Dichloro Phenylalanine
AC-9883
HY-W011219
DS-8262
A50142
Boc-Phe(3,4-Cl2)-OH
Boc-L-3,4-Dichlorophenylalanine
EN300-3397516
SCHEMBL1529592
(s)-2-(tert-butoxycarbonylamino)-3-(3,4-dichlorophenyl)propanoic acid
Boc-Phe(3,4-DiCl)-OH
BOC-L-3,4-Dichlorophe
UGZIQCCPEDCGGN-NSHDSACASA-N
Boc-3,4-dichloro-L-phenylalanine
(S)-2-((tert-Butoxycarbonyl)amino)-3-(3,4-dichlorophenyl)propanoic acid
CS-W011935
Boc-Phe(3,4-Cl{2})-OH
Boc-3,4-dichloro-Phe-OH
(2S)-3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
(S)-2-tert-butoxycarbonylamino-3-(3,4-dichloro-phenyl)-propionic acid
(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(3,4-dichlorophenyl)propanoic acid
AKOS015890010
AM82043
Boc-D-3,4-Dichlorophenylalanine
BOC-3,4-dichloro-L-phenylalanine
BOC-L-Phe(3,4-diChloro)-OH
BOC-Phe(3,4-DiCl)-OH

MDL Number

MFCD00273436

Customs Code

2924299090

FAQ

What are the physical and chemical properties of 3,4-Dichloro-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-phenylalanine (CAS: 80741-39-5)?

3,4-Dichloro-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-phenylalanine is a white crystalline solid with a molecular weight of approximately 316.03 g/mol. It has low solubility in water but is more soluble in organic solvents like methanol and acetonitrile. Chemically, it exhibits typical reactivity for amino acids, including amide bond formation and hydrogen bonding. It's stable under normal conditions but should be stored in a cool, dry place away from strong acids, bases, and oxidizers.

How is 3,4-Dichloro-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-phenylalanine (CAS: 80741-39-5) typically synthesized?

3,4-Dichloro-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-phenylalanine is synthesized via a multi-step process involving the protection of the amino group, introduction of the 3,4-dichlorophenyl moiety, and subsequent deprotection. Commonly used catalysts include Lewis acids, and the process achieves good yield and selectivity. Detailed synthesis protocols are available in the literature.

What industries use 3,4-Dichloro-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-phenylalanine (CAS: 80741-39-5)?

3,4-Dichloro-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-phenylalanine is utilized in the pharmaceutical industry for the synthesis of certain drugs. It also finds applications in the production of polymers and as a reagent in analytical chemistry due to its functional groups. Its use in sensors and semiconductors is also explored, particularly in research settings.

What precautions should be taken when handling 3,4-Dichloro-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-phenylalanine (CAS: 80741-39-5)?

When handling 3,4-Dichloro-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-phenylalanine, it is important to use appropriate personal protective equipment (PPE), including gloves, goggles, and a lab coat. Work should be conducted in a fume hood to minimize exposure to vapors. In case of a spill, it should be carefully cleaned up according to the Material Safety Data Sheet (MSDS) or Safety Data Sheet (SDS) guidelines. Storage should be in a dry, cool place away from incompatible materials.