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rac-Hesperetin 3’,7-Diacetate structure
rac-Hesperetin 3’,7-Diacetate structure

rac-Hesperetin 3’,7-Diacetate

Iupac Name:6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CAS No.:57808-66-9
Molecular Weight:425.917
1. Names and Identifiers
1.1 Name
rac-Hesperetin 3’,7-Diacetate
1.2 Synonyms

4H-1-Benzopyran-4-one, 7-(acetyloxy)-2-[3-(acetyloxy)-4-methoxyphenyl]-2,3-dihydro-5-hydroxy-

1.3 CAS No.
57808-66-9
1.4 CID
3151
1.5 Molecular Formula
C15H12FIN2O3 (isomer)
1.6 Inchi
InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)
1.7 InChkey
FGXWKSZFVQUSTL-UHFFFAOYSA-N
1.8 Canonical Smiles
C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCCN4C5=CC=CC=C5NC4=O
1.9 Isomers Smiles
C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCCN4C5=CC=CC=C5NC4=O
2. Properties
3.1 Density
1.1±0.1 g/cm3
3.1 Melting point
242.5 oC
3.1 Refractive index
1.5400 (estimate)
3.1 Precise Quality
425.16200
3.1 PSA
78.82000
3.1 logP
3.29110
3.1 pKa
6.99±0.40(Predicted)
3. Safety and Handling
4.1 Symbol
GHS08
4.1 Signal Word
Warning
4.1 Risk Statements
R62;R63
4.1 Safety Statements
S26;S36
4.1 Hazard Declaration
H361
4.1 RIDADR
NONH for all modes of transport
4.1 Caution Statement
P280
4.1 WGK Germany
3
4.1 RTECS
DE2275900
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H361 Suspected of damaging fertility or the unborn child

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Other Information
5.0 Uses
rac-Hesperetin 3’,7-Diacetate is an intermediate in the synthesis of Hesperetin 5,7-Diglucuronide which is a possible metabolite of Hesperetin (H289500).
6. Computational chemical data
  • Molecular Weight:425.917g/mol
  • Molecular Formula:C15H12FIN2O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:425.1618527
  • Monoisotopic Mass:425.1618527
  • Complexity:655
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:67.9
  • Heavy Atom Count:30
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
7. Question & Answer
  • Domperidone is a specific blocker of dopamine receptors. It speeds gastrointestinal peristalsis, causes prolactin release, and is used as antiemetic and tool in the study of dopaminergic mechanisms. Pharmacodynamics Domperidone is a specific blocker of dopamine receptors. It speeds gastrointestinal...
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