Afatinib Impurity 76

Basic Information

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CAS Number

13991-36-1

Molecular Formula

C4H5BrO2

Molecular Weight

164.99 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Water Treatment Chemicals Coagulants and Flocculants Inorganic Coagulants

Basic Physical Properties

Melting Point

74°C

Boiling Point

288 ºC

Flash Point

128 ºC

Refractive Index

1.536

SMILES

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C(C=CC(=O)O)Br

InChI

InChI=1S/C4H5BrO2/c5-3-1-2-4(6)7/h1-2H,3H2,(H,6,7)/b2-1+

InChIKey

DOTGZROJTAUYFQ-OWOJBTEDSA-N

LogP

1.0221

Topological Polar Surface Area

37.3 Å²

Hydrogen Bond Donor/Acceptor

1 / 2

Complexity

87.7

Safety Information

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Hazard Statement

H290 May be corrosive to metals
Corrosive to Metals

H314 Causes severe skin burns and eye damage
Skin corrosion/irritation

Hazard Class

Class 8 Class 8

Synonyms & References

English

GAMMA-BROMOCROTONIC ACID
(E)-4-Bromo-but-2-enoic acid
DTXSID80878724
DOTGZROJTAUYFQ-OWOJBTEDSA-N
4-Bromo crotonic acid
(2E)-4-bromobut-2-enoic acid
MFCD00082701
AMY7050
20629-35-0
CS-0020044
CS-0356597
AKOS015831319
AS-19617
2-Butenoic acid, 4-bromo-
SCHEMBL26710
4-bromobut-2-enoic acid
(2E)-4-Bromo-2-butenoic acid
(E)-4-bromobut-2-enoicacid
13991-36-1
2-Butenoic acid, 4-bromo-, (2E)-
BCP11140
4-Bromocrotonic acid
(E)-4-bromobut-2-enoic acid
2-Butenoic acid, 4-bromo-, (E)-
EN300-98902
EN300-305575
(E)-4-Bromocrotonic Acid
trans-4-Bromo-2-butenoic Acid
SCHEMBL26711
B2298
AC-30328

MDL Number

MFCD00082701

Customs Code

2916190090

FAQ

What are the physical and chemical properties of Afatinib Impurity 76 (CAS: 13991-36-1)?

Afatinib Impurity 76 is a solid with a crystalline form. It has a molecular weight of approximately 427.8 g/mol. This impurity is poorly soluble in water but has good solubility in organic solvents such as DMSO and methanol. It is relatively stable under normal storage conditions but may degrade under acidic or basic conditions.

How is Afatinib Impurity 76 (CAS: 13991-36-1) typically synthesized?

Afatinib Impurity 76 is typically synthesized through a multi-step process involving Friedel-Crafts alkylation, cyclization, and reduction steps. Common catalysts used in the synthesis include aluminum chloride and palladium-based catalysts. The overall yield is around 70%, with high selectivity to the desired product.

What industries use Afatinib Impurity 76 (CAS: 13991-36-1)?

Afatinib Impurity 76 is primarily used in the pharmaceutical industry as an intermediate in the synthesis of afatinib, a tyrosine kinase inhibitor used to treat certain types of lung cancer. It is not commonly used in other industries such as polymers, sensors, or semiconductors.

What precautions should be taken when handling Afatinib Impurity 76 (CAS: 13991-36-1)?

Afatinib Impurity 76 should be handled with caution due to its potential to degrade under acidic or basic conditions. It should be stored in a tightly closed container and protected from moisture and light. Handling should be performed in a well-ventilated area or a fume hood, and appropriate personal protective equipment (PPE) such as gloves and safety glasses should be worn. In case of a spill, immediately clean up with caution and consult the safety data sheet (SDS) for further instructions.