Isochlorogenic acid A | CAS No. 2450-53-5

Isochlorogenic acid A

Basic Information

CAS Number

2450-53-5

Molecular Formula

C25H24O12

Molecular Weight

516.46 g/mol

AD

Basic Physical Properties

Physical State

Powder

Melting Point

170-172°C

Boiling Point

826.2℃ at 760 mmHg

Density

1.0200

Flash Point

280.4±27.8 °C

Refractive Index

1.719

Vapor Pressure

0.0±3.2 mmHg at 25°C

C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O

InChI

InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1

InChIKey

KRZBCHWVBQOTNZ-PSEXTPKNSA-N

LogP

1.0295999999999994

Topological Polar Surface Area

211.27999999999997 Ų

Hydrogen Bond Donor/Acceptor

7 / 12

Complexity

825

Safety Information

View Safety Information

Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation
H319 Causes serious eye irritation
Serious eye damage/eye irritation
H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

  • Q27134233
  • Isochlorogenic-acid-A
  • 3,5-DICQA
  • CYCLOHEXANECARBOXYLIC ACID, 3,5-BIS((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-1,4-DIHYDROXY-, (1R-(1.ALPHA.,3.ALPHA.(E),4.ALPHA.,5.BETA.(E)))-
  • Rel-3,5-Dicaffeoylquinic Acid
  • (1S,3R,4S,5R)-3,5-Bis(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4-dihydroxycyclohexanecarboxylicacid
  • BDBM50362839
  • 3,5-CQA
  • ND94C5E75K
  • s9282
  • NCGC00169984-03
  • ACon1_002290
  • 3,5-dicaffeoylquinate
  • (1R,3R,4S,5R)-3,5-Bis[[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylic acid
  • HY-N9895
  • Methylhydrogenphthalate
  • CHEMBL4289566
  • AKOS032948323
  • BS-42212
  • CHEBI:65751
  • (3R,5R)-3,5-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4-dihydroxycyclohexanecarboxylic acid
  • CYCLOHEXANECARBOXYLIC ACID, 3,5-BIS(((2E)-3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-1,4-DIHYDROXY-, (1.ALPHA.,3R,4.ALPHA.,5R)-
  • Isochlorogenic acid A
  • NCGC00169984-01
  • CS-3768
  • (1S,3R,4S,5R)-3,5-Bis(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4-dihydroxycyclohexanecarboxylic acid
  • (3R,5R)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylic acid
  • 3,5-Dicaffeoylquinic acid
  • 3,5-dicaffeoyl quinic acid
  • 3,5-DCQA
  • 1ST40155

MDL Number

MFCD00951290

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