CAS No.4852-22-6,Procyanidin Suppliers

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Basic Information

Molecular Structure:
CAS No.:	4852-22-6
Name:	Procyanidin
Article Data:	2

Formula:	C₃₀H₂₆O₁₃
Molecular Weight:	594.529
Synonyms:	3,3',4,4',5,7-Flavanhexol,2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-chromanyl]oxy]- (8CI);2-(3,4-Dihydroxyphenyl)-2-((2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl)oxy)-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol;
Density:	1.87 g/cm³
Boiling Point:	986.4 °C at 760 mmHg
Flash Point:	550.3 °C
PSA:	229.99000
LogP:	2.73270

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Specification

The Procyanidin, with CAS registry number 4852-22-6, has the systematic name of 2-(3,4-dihydroxyphenyl)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy}-3,4-dihydro-2H-chromene-3,4,5,7-tetrol. And its IUPAC name is the same one. And the chemical formula of this chemical is C₃₀H₂₆O₁₃.

Physical properties of Procyanidin: (1)ACD/LogP: 1.46; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 1.46; (4)ACD/LogD (pH 7.4): 1.46; (5)ACD/BCF (pH 5.5): 7.62; (6)ACD/BCF (pH 7.4): 7.52; (7)ACD/KOC (pH 5.5): 148.84; (8)ACD/KOC (pH 7.4): 146.75; (9)#H bond acceptors: 13; (10)#H bond donors: 10; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 119.99 Å²; (13)Index of Refraction: 1.876; (14)Molar Refractivity: 145.01 cm³; (15)Molar Volume: 317.5 cm³; (16)Polarizability: 57.48×10^-24cm³; (17)Surface Tension: 148.1 dyne/cm; (18)Enthalpy of Vaporization: 150.64 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Oc1ccc(cc1O)C6Oc2cc(O)cc(O)c2CC6OC4(Oc3cc(O)cc(O)c3C(O)C4O)c5ccc(O)c(O)c5
(2)InChI: InChI=1/C30H26O13/c31-14-7-19(35)16-11-25(28(41-23(16)9-14)12-1-3-17(33)20(36)5-12)43-30(13-2-4-18(34)21(37)6-13)29(40)27(39)26-22(38)8-15(32)10-24(26)42-30/h1-10,25,27-29,31-40H,11H2
(3)InChIKey: HGVVOUNEGQIPMS-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C30H26O13/c31-14-7-19(35)16-11-25(28(41-23(16)9-14)12-1-3-17(33)20(36)5-12)43-30(13-2-4-18(34)21(37)6-13)29(40)27(39)26-22(38)8-15(32)10-24(26)42-30/h1-10,25,27-29,31-40H,11H2
(5)Std. InChIKey: HGVVOUNEGQIPMS-UHFFFAOYSA-N