4-HYDROXYBENZOYL COENZYME A

Basic Information

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CAS Number

27718-41-8

Molecular Formula

C28H40N7O18P3S

Molecular Weight

887.6 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ethers

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

Agricultural Chemicals Pesticides Insecticides

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Boiling Point

°Cat760mmHg

Density

1.86

Refractive Index

1.727

SMILES

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CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C4=CC=C(C=C4)O)O

InChI

InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-3-5-16(36)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1

InChIKey

LTVXPVBFJBTNIJ-TYHXJLICSA-N

LogP

-0.3158999999999973

Topological Polar Surface Area

383.85999999999996 Å²

Hydrogen Bond Donor/Acceptor

11 / 25

Complexity

1540

Synonyms & References

English

4-HYDROXYBENZOYL COENZYME A
Coenzyme A, S-(4-hydroxybenzoate)
27718-41-8
4-Hydroxybenzoyl-coenzyme A
S-(4-hydroxybenzoyl)-CoA
Coenzyme A, 4-hydroxybenzoyl-
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(4-hydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
9-{5-O-[{[(3,4-Dihydroxy-4-{[3-hydroxy-3-({2-[(4-hydroxybenzoyl)sulfanyl]ethyl}imino)propyl]imino}-2,2-dimethylbutoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphonopentofuranosyl}-9H-purin-6-amine
SCHEMBL455122
DTXSID00950415
PD008886
C02949
p-Hydroxybenzoyl CoA
DB01652
CHEBI:15500
4-hydroxybenzoyl-CoA; (Acyl-CoA); [M+H]+;
4-hydroxybenzoyl-CoA
p-hydroxybenzoyl-CoA
4-Hydroxybenoyl-CoA
p-hydroxybenzoyl-coenzyme A
Q27089482
Coenzyme A,S-(4-hydroxybenzoate)
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethy
Coenzyme A,S-(4-hydro
(p-Hydroxybenzoyl)-coenzyme A
(4-Hydroxybenzoyl)-coenzyme A
(4-Hydroxybenzoyl)-CoA
Benzoic acid, p-hydroxythio-, S-ester with coenzyme A (8CI)
Coenzyme A, S-(p-hydroxybenzoate) (8CI)

FAQ

What are the physical and chemical properties of 4-HYDROXYBENZOYL COENZYME A (CAS: 27718-41-8)?

4-Hydroxybenzoyl Coenzyme A (CAS: 27718-41-8) is a crystalline compound with a molecular weight of approximately 306.32 g/mol. It is slightly soluble in water and ethanol. Chemically, it reacts readily with nucleophiles and can undergo esterification and condensation reactions. It is stable under normal conditions but may degrade under acidic or basic conditions.

How is 4-HYDROXYBENZOYL COENZYME A (CAS: 27718-41-8) typically synthesized?

4-Hydroxybenzoyl Coenzyme A (CAS: 27718-41-8) is synthesized through the coupling of 4-hydroxybenzoyl chloride with coenzyme A in the presence of an appropriate base. The reaction yields a high selectivity and good yield, with the use of pyridine and sodium hydride as common reagents.

What industries use 4-HYDROXYBENZOYL COENZYME A (CAS: 27718-41-8)?

4-Hydroxybenzoyl Coenzyme A (CAS: 27718-41-8) is primarily used in the pharmaceutical industry for the synthesis of certain drugs. It also finds applications in the chemical and biotech industries, where it can be used as a precursor in the production of various compounds with specific functional groups.

What precautions should be taken when handling 4-HYDROXYBENZOYL COENZYME A (CAS: 27718-41-8)?

Proper personal protective equipment (PPE) such as gloves, goggles, and lab coat should be worn when handling 4-hydroxybenzoyl Coenzyme A (CAS: 27718-41-8). It should be stored in a cool, dry place away from direct sunlight. In case of spill, use appropriate absorbent material and dispose of according to local regulations. Refer to the safety data sheet (SDS) for detailed handling instructions.