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2450-53-5

Basic Information
CAS No.: 2450-53-5
Name: Isochlorogenic acid A
Article Data: 2
Cas Database
Molecular Structure:
Molecular Structure of 2450-53-5 (Isochlorogenic acid A)
Formula: C25H24O12
Molecular Weight: 516.458
Synonyms: Cyclohexanecarboxylicacid, 3,5-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,4-dihydroxy-,(1a,3R,4a,5R)-;Cinnamicacid, 3,4-dihydroxy-, 5-carboxy-2,5-dihydroxy-1,3-cyclohexylene ester (8CI);Cyclohexanecarboxylic acid,3,5-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4-dihydroxy-, (1a,3R,4a,5R)- (9CI);Cyclohexanecarboxylic acid,3,5-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4-dihydroxy-, [1R-(1a,3a,4a,5b)]-;Cyclohexanecarboxylic acid,1,3,4,5-tetrahydroxy-, 3,5-bis(3,4-dihydroxycinnamate) (8CI);CJ 4-16-4;Quinic acid 3,5-di-O-caffeate;3,5-Dicaffeoylquinic acid;
EINECS: N/A
Density: 1.645 g/cm3
Melting Point: 170-172oC
Boiling Point: 826.18 °C at 760 mmHg
Flash Point: 280.356 °C
Solubility: N/A
Appearance: Grey to yellow crystalline solid.
Hazard Symbols: N/A
Risk Codes: N/A
Safety: 24/25
Transport Information: N/A
PSA: 211.28000
LogP: 1.02960
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Specification

The Isochlorogenic acid A, with the CAS registry number 2450-53-5, is also known as 3,5-Dicaffeoylquinic acid. It belongs to the product categories of Aromatic Phenols; The group of Chlorogenic acid. This chemical's molecular formula is C25H24O12 and molecular weight is 516.45. What's more, its systematic name is (3R,5R)-3,5-Bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,4-dihydroxycyclohexanecarboxylic acid. 

Physical properties of Isochlorogenic acid A are: (1)ACD/LogP: 2.645; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 0.09; (4)ACD/LogD (pH 7.4): -1.05; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.81; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 12; (10)#H bond donors: 7; (11)#Freely Rotating Bonds: 15 ; (12)Polar Surface Area: 211.28 Å2; (13)Index of Refraction: 1.719; (14)Molar Refractivity: 123.935 cm3; (15)Molar Volume: 313.958 cm3; (16)Polarizability: 49.132×10-24cm3; (17)Surface Tension: 103.907997131348 dyne/cm; (18)Density: 1.645 g/cm3; (19)Flash Point: 280.356 °C; (20)Enthalpy of Vaporization: 125.868 kJ/mol; (21)Boiling Point: 826.18 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc(c(cc1C=CC(=O)OC2CC(CC(C2O)OC(=O)C=Cc3ccc(c(c3)O)O)(C(=O)O)O)O)O
(2)Std. 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
(3)Std. InChIKey: KRZBCHWVBQOTNZ-PSEXTPKNSA-N