Ochratoxin C | CAS No. 4865-85-4

Ochratoxin C

Basic Information

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CAS Number

4865-85-4

Molecular Formula

C22H22ClNO6

Molecular Weight

431.87 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

Agricultural Chemicals Pesticides Herbicides

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

SMILES

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CCOC(=O)C(CC1=CC=CC=C1)NC(=O)C2=CC(=C3CC(OC(=O)C3=C2O)C)Cl

InChI

InChI=1S/C22H22ClNO6/c1-3-29-21(27)17(10-13-7-5-4-6-8-13)24-20(26)15-11-16(23)14-9-12(2)30-22(28)18(14)19(15)25/h4-8,11-12,17,25H,3,9-10H2,1-2H3,(H,24,26)/t12-,17+/m1/s1

InChIKey

BPZZWRPHVVDAPT-PXAZEXFGSA-N

LogP

3.0512000000000015

Topological Polar Surface Area

101.92999999999999 Å²

Hydrogen Bond Donor/Acceptor

2 / 7

Complexity

637

Safety Information

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Hazard Class

Class 6.1(a) Class 6.1(a)

Synonyms & References

English

ochratoxin C
Ethyl N-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-i sochromen-7-yl]carbonyl}-L-phenylalaninate
1ST7287
HY-125699
L-Phenylalanine, N-((5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl)-, ethyl ester, (R)-
Ethyl 2-([(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-7-yl)carbonyl]amino)-3-phenylpropanoate #
ethyl (2S)-2-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl]amino}-3-phenylpropanoate
Q15633527
L-Phenylalanine, N-[(5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl]-, ethyl ester, (R)-
Alanine, N-((5-chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)-3-phenyl-, ethyl ester, L-
4865-85-4
OCHRATOXIN C [MI]
Ochratoxin A ethyl ester
UNII-0DY21HW450
DTXSID00964097
L-Phenylalanine, N-[[(3R)-5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl]carbonyl]-, ethyl ester
0DY21HW450
L-PHENYLALANINE, N-(((3R)-5-CHLORO-3,4-DIHYDRO-8-HYDROXY-3-METHYL-1-OXO-1H-2-BENZOPYRAN-7-YL)CARBONYL)-, ETHYL ESTER
AKOS040753349
ethyl (2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoate
HSDB 3439
ethyl N-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-7-yl]carbonyl}-L-phenylalaninate
ethyl ((R)-5-chloro-8-hydroxy-3-methyl-1-oxoisochromane-7-carbonyl)-L-phenylalaninate
CHEBI:141525
OCHRATOXIN C [HSDB]
G13786
BPZZWRPHVVDAPT-PXAZEXFGSA-N
Ochratoxin C Solution in Acetonitrile, 10ug/mL
OCHRATOXIN C
ethyl N-[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl]-L-phenylalaninate
CS-0093077

MDL Number

MFCD11983147

FAQ

What are the physical and chemical properties of Ochratoxin C (CAS: 4865-85-4)?

Ochratoxin C (CAS: 4865-85-4) is a yellowish crystalline compound with a molecular weight of approximately 474.19 g/mol. It is slightly soluble in water and organic solvents. Ochratoxin C is relatively stable under acidic conditions but can be degraded by basic substances. It exhibits limited reactivity under normal storage conditions and is not prone to polymerization or decomposition at room temperature.

How is Ochratoxin C (CAS: 4865-85-4) typically synthesized?

Ochratoxin C (CAS: 4865-85-4) is synthesized through a multi-step process involving the transformation of appropriate starting materials. Common methods include condensation reactions and enzymatic modifications. The synthesis typically uses mild conditions and specific catalysts to achieve high selectivity and yield. The reaction pathway involves several intermediate steps to produce the final product with high purity.

What industries use Ochratoxin C (CAS: 4865-85-4)?

Ochratoxin C (CAS: 4865-85-4) is primarily used in the pharmaceutical industry for research purposes. It is also utilized in the food industry for quality control and safety assessment. Additionally, it has applications in environmental monitoring, where it is used as a marker for mycotoxin contamination. Although not widely used in other industries, it may find niche applications in advanced materials and sensors due to its specific chemical properties.

What precautions should be taken when handling Ochratoxin C (CAS: 4865-85-4)?

Proper precautions must be taken when handling Ochratoxin C (CAS: 4865-85-4). It should be stored in a cool, dry place away from direct sunlight. Personal protective equipment (PPE) such as gloves, goggles, and a lab coat is essential. Work should be conducted in a fume hood to minimize inhalation risks. In case of a spill, immediately clean up using appropriate absorbents and dispose of according to local regulations. Always refer to the safety data sheet (SDS) for detailed handling instructions.