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Chlorogenic acid | 327-97-9

Product name:Chlorogenic acid

CAS No:327-97-9
MF:C16H18O9
MW:354.309
MDL:MFCD00003862
CID:36867
PubChem ID:24892649
Introduction

chlorogenic acid(Chlorogenic acid),alsoFamous coffee tannin,Is caused bycaffeic acid(Caffeic acid)WithQuinic acid(Quinic acid)Phenolic acids of composition,Chemical name3-O-Caffeoyl quinic acid(3-O-caffeoylquinic acid)It is a benzene compound produced by the shikimic acid pathway during aerobic respiration of plants.Chlorogenic acid is widely found in higher dicotyledons and ferns,The main abundance lies in the genus Lonicera of Caprifoliaceae(Lonicera)\Artemisia of Compositae(Artemisia)In plants,Eucommia ulmoides is the main plant with high content\honeysuckle\sunflower\Stepwood\coffee\Cacao tree et al.in addition\fruit(Like apple\pear)vegetables(Like potatoes\potato)\soybean\wheat\Green tea and other daily edible products contain chlorogenic acids.

Names and Identifiers
  • Chlorogenic acid
  • 1,3,4,5-TETRAHYDROXY-CYCLOHEXANECARBOXYLIC ACID 3-[3,4-DIHYDROXYCINNAMATE]
  • 1s,3r,4r,5r)-3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-
  • trihydroxycyclohexanecarboxylic acid
  • 3-[[3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENYL]OXY] 1,4,5-
  • 3-(3,4-DIHYDROXYCINNAMOYL)-D(-)-QUINIC ACID
  • 3-(3,4-DIHYDROXYCINNAMOYL)QUINIC ACID
  • 3-CAFFEOYLQUINIC ACID
  • 3-O-(3,4-DIHYDROXYCINNAMOYL)-D-QUINIC ACID
  • 3-O-CAFFEOYLQUINIC ACID
  • 3R-[[3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENYL]OXYL]-1S,4R,5R-TRIHYROXY-
  • CYCLOHEXANECARBOXYLIC ACID
  • 5-(3,4-DIHYDROXYCINNAMOYL)-D-(-)-QUINIC ACID
  • 5-O-(3,4-Dihydroxycinnamoyl)-L-quinic acid
  • CAFFEOLYQUINIC ACID
  • CAFFEOYLQUINIC ACID
  • CAFFETANNIC ACID
  • CAFFEYLQUINIC ACID
  • CHLOROGENIC ACID, TRANS
  • HELIANTHIC ACID
  • ISOCHLOROGENIC ACID
  • NSC 407296
  • CHLOROGENIC ACID-ZEDOARY OIL
  • Chlorogenic Acid Hydrate
  • (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
  • CHLOROGENIC ACID(P)
  • CHLOROGENIC ACID(P) PrintBack
  • CHLOROGENIC ACID(RG)
  • Eucommia Leaves P.E
  • 3-(3,4-Dihydroxycinnamoyl)quinic Acid Hydrate
  • 3-Caffeoylquinate
  • 3-mono-O-caffeoylquinic acid
  • 5-caffeoylquinic acid
  • Chlorogenate
  • Chlorogenic acid,predominantly trans,from coffee seeds
  • Heriguar
  • Heriguard
  • Hlorogenic acid
  • NSC-407296
  • CGA
  • (1S,3R,4R,5R)-3-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid
  • WAKO039-20331
  • Cortex Extract.
  • Eucommia Ulmoides P.E.
  • Green Coffee Bean Extract
  • 3-O-Caffeoylquinic acid
  • Green Coffee Bean Extract Powder
  • Decaffeinated Green Coffee Bean Extract Powder
  • water-soluble Green Coffee Bean Extract Powder
  • Chlorogenic acid,98%
  • MDL:MFCD00003862
  • InChIKey:CWVRJTMFETXNAD-JUHZACGLSA-N
  • Inchi:1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/t11-,12-,14-,16+/m1/s1
  • SMILES:O=C([C@@]1(O)C[C@@H](OC(/C=C/C2=CC=C(O)C(O)=C2)=O)[C@H](O)[C@H](O)C1)O
Chemical and Physical Properties

Computed Properties

  • Exact Mass: 354.31g/mol
  • Surface Charge: 0
  • XLogP3: -0.4
  • Hydrogen Bond Donor Count: 6
  • Hydrogen Bond Acceptor Count: 9
  • Rotatable Bond Count: 5
  • Monoisotopic Mass: 354.095082g/mol
  • Monoisotopic Mass: 354.095082g/mol
  • Topological Polar Surface Area: 165Ų
  • Heavy Atom Count: 25
  • Complexity: 534
  • Isotope Atom Count: 0
  • Defined Atom Stereocenter Count: 4
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • Covalently-Bonded Unit Count: 1
  • Hydrogen Bond Acceptor Count: 9
  • Topological Polar Surface Area: 165
  • Isotope Atom Count: 0

Experimental Properties

  • LogP: -0.64590
  • PSA: 164.75000
  • Merck: 2142
  • Refractive Index: -37 ° (C=1, H2O)
  • Water Partition Coefficient: Soluble in hot water
  • Boiling Point: 665°C at 760 mmHg
  • Flash Point: 245.5°C
  • Color/Form: White to slightly yellowish or beige powder
  • Solubility: The solubility in water at 25 ℃ is about 4%, and the solubility in hot water is greater. Soluble in ethanol and acetone. Very slightly soluble in ethyl acetate.
  • Specific Rotation: -36 º (c=1, H2O)
  • Density: 1.3594 (rough estimate)
Security Information
  • RTECS:GU8480000
  • WGK Germany:3
  • Safety Instruction:S24/25
  • Risk Phrases:R68
  • खतरनाक माल साइन: Xi Xi
  • Hazardous Material transportation number:NONH for all modes of transport
  • Hazard Statement:H315-H319-H335
  • Warning Statement:P261; P264; P271; P280; P302+P352; P304+P340; P305+P351+P338; P312; P321; P332+P313; P337+P313; P362; P403+P233; P405; P501
  • Storage Condition:Powder -20°C 3 years   4°C 2 years In solvent -80°C 6 months   -20°C 1 month
  • Hazard Category Code:R68: risk of irreversible effects
  • Signal Word:Warning
Customs Data
  • HS CODE:customs code:29182900
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OR1166-5g 98+% US:Out of Stock/UK:In Stock 5g £30.00/ ¥250.03 01 Sep. 2023
OR1166-1g 98+% US:Out of Stock/UK:In Stock 1g £15.00/ ¥125.01 01 Sep. 2023
BIB6027-25g US:Out of Stock/UK:Out of Stock 25g £175.00/ ¥1,458.49 01 Sep. 2023
BIB6027-10g US:Out of Stock/UK:Out of Stock 10g £98.00/ ¥816.75 01 Sep. 2023
Brand:labchem Supplier:FUJIFILM
No. Purity Stock Specification Price update time operate
033-14241-100mg In stock in Japan 100mg JPY 3800/ ¥186.69 15 Sep. 2023
039-14243-1g In stock in Japan 1g JPY 10800/ ¥530.60 15 Sep. 2023
Brand:topscience Supplier:上海陶术生物科技有限公司
No. Purity Stock Specification Price update time operate
T2805-1 mL * 10 mM (in DMSO) 99.43% 上海现货 1 mL * 10 mM (in DMSO) ¥148.00 26 Apr. 2022
T2805-1 g 99.43% 待询 1g ¥645.00 26 Apr. 2022
T2805-200 mg 99.43% 待询 200mg ¥445.00 26 Apr. 2022
T2805-5 mg 99.43% 上海现货 5mg ¥148.00 26 Apr. 2022
Brand:安捷凯 Supplier:武汉安捷凯生物医药科技有限公司
No. Purity Stock Specification Price update time operate
ajcn4858-20mg 98% 现货 20mg ¥481.00 07 Sep. 2023
Brand:chemscene Supplier:ChemScence
No. Purity Stock Specification Price update time operate
CS-3766-500mg 99.55% In-stock 500mg $60.0/ ¥435.79 27 Apr. 2022
Brand:罗恩试剂 Supplier:上海易恩化学技术有限公司
No. Purity Stock Specification Price update time operate
R014195-5g 98% 现货 5g ¥571 09 Sep. 2023
R014195-1g 98% 现货 1g ¥188 09 Sep. 2023
R014194-50mg (分析对照品试剂) 现货 50mg ¥209 09 Sep. 2023
R014194-20mg (分析对照品试剂) 现货 20mg ¥127 09 Sep. 2023
Brand:trc Supplier:TRC
No. Purity Stock Specification Price update time operate
C366540-5g 0.0 5g $ 210.00/ ¥1,525.27 18 Apr. 2023
C366540-1g 0.0 1g $ 80.00/ ¥581.06 08 Sep. 2023
C366540-500mg 0.0 500mg $ 63.00/ ¥457.58 18 Apr. 2023
C366540-250mg 0.0 250mg $ 58.00/ ¥421.27 08 Sep. 2023
C366540-50mg 0.0 50mg $ 52.00/ ¥377.69 08 Sep. 2023
Brand:selleck Supplier:Selleck中国
No. Purity Stock Specification Price update time operate
S2280-50mg 99.67% 现货 50mg ¥786.06 17 Oct. 2023
Brand:1pchem Supplier:1PlusChem
No. Purity Stock Specification Price update time operate
1P00I6OP-100g 98% In Stock USA 100g $261.00/ ¥1,895.70 17 Dec. 2023
1P00I6OP-25g 98% In Stock USA 25g $72.00/ ¥522.95 17 Dec. 2023
1P00I6OP-10g 98% In Stock USA 10g $29.00/ ¥210.63 17 Dec. 2023
1P00I6OP-5g 98% In Stock USA 5g $16.00/ ¥116.21 17 Dec. 2023
1P00I6OP-1g 98% In Stock USA 1g $7.00/ ¥50.84 17 Dec. 2023
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