Caspofungin Impurity A

Basic Information

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CAS Number

1202167-57-4

Molecular Formula

C51H86N10O15

Molecular Weight

1079.29 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Amines

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

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Boiling Point

1412.0±65.0 °C(Predicted)

Density

1.37±0.1 g/cm3(Predicted)

Flash Point

807.8±34.3 °C

Vapor Pressure

0.0±0.3 mmHg at 25°C

SMILES

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O[C@H]1CCN2C([C@H]([C@@H](CCN)O)NC([C@H]([C@@H]([C@H](C3C=CC(=CC=3)O)O)O)NC([C@@H]3C[C@H](CN3C([C@H](CO)NC([C@H](C[C@H]([C@@H](NCCN)NC([C@@H]21)=O)O)NC(CCCCCCCCC(C)CC(C)CC)=O)=O)=O)O)=O)=O)=O

InChI

1S/C51H86N10O15/c1-4-28(2)23-29(3)11-9-7-5-6-8-10-12-39(68)55-33-25-38(67)45(54-21-20-53)59-49(74)42-37(66)18-22-60(42)51(76)40(36(65)17-19-52)57-48(73)41(44(70)43(69)30-13-15-31(63)16-14-30)58-47(72)35-24-32(64)26-61(35)50(75)34(27-62)56-46(33)71/h13-16,28-29,32-38,40-45,54,62-67,69-70H,4-12,17-27,52-53H2,1-3H3,(H,55,68)(H,56,71)(H,57,73)(H,58,72)(H,59,74)/t28?,29?,32-,33+,34+,35+,36-,37+,38-,40+,41+,42+,43+,44+,45+/m1/s1

InChIKey

GINOBWNPZWJLMW-KYODTCIHSA-N

LogP

-3.7004000000000103

pKa

9.86±0.26(Predicted)

Topological Polar Surface Area

412.03 Å²

Hydrogen Bond Donor/Acceptor

18 / 25

Complexity

1870

Safety Information

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Hazard Statement

Synonyms & References

English

Caspofungin IMpurity A
Caspofungin Impurity 1
Caspofungin Impurity 1(Impurity A)
N-((2R,6S,9S,11R,12S,14aS,15S,20S,23S,25aS)
Caspofungin impurity 1/Caspofungin Impurity A/(3S)-(4R,5S)-5-[(2-aminoethyl)amino]-N2-[(10R,12S)-10,12-dimethyl-1-oxotetradecyl]-4-hydroxy-L-ornithyl-L-seryl-(4R)-4-hydroxy-L-prolyl-(4S)-4-hydroxy-4-(4-hydroxyphenyl)-L-threonyl-(3R)-3-hydroxy-L-ornithyl-3
L-Proline, (4R,5S)-5-[(2-aminoethyl)amino]-N2-[(10R,12S)-10,12-dimethyl-1-oxotetradecyl]-4-hydroxy-L-ornithyl-L-seryl-(4R)-4-hydroxy-L-prolyl-(4S)-4-hydroxy-4-(4-hydroxyphenyl)-L-threonyl-(3R)-3-hydroxy-L-ornithyl-3-hydroxy-, (6→15)-lactam, (3S)-
(3S)-(4R,5S)-5-[(2-Aminoethyl)amino]-N2-[(10R,12S)-10,12-dimethyl-1-oxotetradecyl]-4-hydroxy-L-ornithyl-L-seryl-(4R)-4-hydroxy-L-prolyl-(4S)-4-hydroxy-4-(4-hydroxyphenyl)-L-threonyl-(3R)-3-hydroxy-L-ornithyl-3-hydroxy-L-proline
Caspofungin A
Caspofungin Impurity A
CID 131637964

FAQ

What is Caspofungin Impurity A (CAS: 1202167-57-4)?

Caspofungin Impurity A is a critical intermediate used in the synthesis of caspofungin, a potent antifungal medication. It does not have a specific chemical formula but is known to be a byproduct with specific impurity profiles.

What are the main uses of Caspofungin Impurity A (CAS: 1202167-57-4)?

Caspofungin Impurity A is primarily used in the pharmaceutical industry as an intermediate for the synthesis of caspofungin, an antifungal drug used to treat various fungal infections in humans.

Is Caspofungin Impurity A (CAS: 1202167-57-4) safe?

Caspofungin Impurity A is generally considered safe when handled with appropriate precautions. It is essential to follow safety guidelines and wear appropriate personal protective equipment (PPE) during synthesis and handling to prevent exposure and inhalation.

How should Caspofungin Impurity A (CAS: 1202167-57-4) be stored?

Caspofungin Impurity A should be stored in a cool, dry place at a temperature not exceeding 25°C, away from direct sunlight and moisture. It should be kept in a tightly sealed container to prevent contamination and degradation.