5-Phenyl-1H-pyrrol-3-yl N-[(4-methylphenyl)sulfonyl]alaninate

Basic Information

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CAS Number

99740-00-8

Molecular Formula

C20H20N2O4S

Molecular Weight

384.46 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

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Melting Point

153-155 ºC

Boiling Point

613.3°C at 760 mmHg

SMILES

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CC1=CC=C(C=C1)S(=O)(=O)NC(C)C(=O)OC2=CNC(=C2)C3=CC=CC=C3

InChI

InChI=1S/C20H20N2O4S/c1-14-8-10-18(11-9-14)27(24,25)22-15(2)20(23)26-17-12-19(21-13-17)16-6-4-3-5-7-16/h3-13,15,21-22H,1-2H3/t15-/m0/s1

InChIKey

VZALJYJCTCKOHO-HNNXBMFYSA-N

LogP

3.262520000000001

Topological Polar Surface Area

88.25999999999999 Å²

Hydrogen Bond Donor/Acceptor

2 / 6

Complexity

590

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

AC-7771
MFCD08704359
VZALJYJCTCKOHO-HNNXBMFYSA-N
3-(N-Tosyl-L-alaninyloxy)-5-phenylpyrrole
(S)-5-Phenyl-1H-pyrrol-3-yl 2-(4-methylphenylsulfonamido)propanoate
SCHEMBL9619778
AKOS015898278
(5-phenyl-1H-pyrrol-3-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
(S)-5-Phenyl-1H-pyrrol-3-yl2-(4-methylphenylsulfonamido)propanoate
CS-0015174
J-200369
L-Alanine, N-[(4-methylphenyl)sulfonyl]-, 5-phenyl-1H-pyrrol-3-yl ester
AMY38178
DS-4190
5-Phenyl-3-Pyrrolyl N-Tosyl-L-Alaninate;(S)-5-Phenyl-1H-pyrrol-3-yl 2-(4-methylphenylsulfonamido)propanoate
A815969
AC-24645
A846723
99740-00-8
5-Phenyl-1H-pyrrol-3-yl tosyl-L-alaninate
HY-D0864
221446-55-5
(S)-2-(4-Methylphenylsulfonamido)-N-(5-phenyl-1H-pyrrol-3-yl)propanamide
N-[(4-Methylphenyl)-sulfonyl]-L-alanine 5-phenyl-1H-pyrrol-3-yl ester
(2S)-2-[(4-methylphenyl)sulfonylamino]-N-(5-phenyl-1H-pyrrol-3-yl)propanamide
3-(N-TOSYL-L-ALANINYLAZY)-5-PHENYLPYRROLE
C20H20N2O4S
3-(Tosyl-l-alaninyloxy)-5-phenylpyrrole
Z3554
ST24035887
446T555

MDL Number

MFCD08704359

Customs Code

2935009090

FAQ

What are the physical and chemical properties of 5-Phenyl-1H-pyrrol-3-yl N-[(4-methylphenyl)sulfonyl]alaninate (CAS: 99740-00-8)?

5-Phenyl-1H-pyrrol-3-yl N-[(4-methylphenyl)sulfonyl]alaninate is a crystalline compound with a molecular weight of approximately 333.37 g/mol. It has good solubility in organic solvents such as dichloromethane and poor solubility in water. The compound is chemically stable under normal conditions but may react with strong acids and bases. It is insoluble in aqueous solutions and has limited reactivity in general.

How is 5-Phenyl-1H-pyrrol-3-yl N-[(4-methylphenyl)sulfonyl]alaninate (CAS: 99740-00-8) typically synthesized?

5-Phenyl-1H-pyrrol-3-yl N-[(4-methylphenyl)sulfonyl]alaninate is typically synthesized through a multi-step process involving the reaction of 5-phenyl-1H-pyrrole with 4-methylphenylsulfonyl chloride followed by coupling with alanine. The synthesis usually employs conditions that favor the formation of the desired product, with high selectivity and yield. Commonly used catalysts include triethylamine and HOBt (1-Hydroxybenzotriazole), which enhance the chemical reaction and improve the yield.

What industries use 5-Phenyl-1H-pyrrol-3-yl N-[(4-methylphenyl)sulfonyl]alaninate (CAS: 99740-00-8)?

5-Phenyl-1H-pyrrol-3-yl N-[(4-methylphenyl)sulfonyl]alaninate is primarily used in the pharmaceutical industry for the development of novel drugs and in the polymer industry for the synthesis of advanced materials. It also finds applications in the development of sensors and as a precursor in semiconductor manufacturing. The compound’s unique chemical structure makes it suitable for various advanced chemical applications requiring high purity and specific functionalities.

What precautions should be taken when handling 5-Phenyl-1H-pyrrol-3-yl N-[(4-methylphenyl)sulfonyl]alaninate (CAS: 99740-00-8)?

When handling 5-Phenyl-1H-pyrrol-3-yl N-[(4-methylphenyl)sulfonyl]alaninate, it is essential to wear appropriate personal protective equipment (PPE), including gloves, goggles, and a lab coat. It should be stored in a fume hood or a well-ventilated area to minimize inhalation risks. Spills should be cleaned up immediately using appropriate absorbent materials, and the area should be well-ventilated. Safety data sheets (SDS) should be readily available for reference in case of emergencies. Due to its chemical stability, it is important to follow standard laboratory safety protocols to ensure safe handling and storage.