CAS No.4670-05-7,THEAFLAVIN Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	4670-05-7
Name:	THEAFLAVIN
Article Data:	16
Cas Database

Formula:	C₂₉H₂₄ O₁₂
Molecular Weight:	564.502
Synonyms:	5H-Benzocyclohepten-5-one,1,8-bis(3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-,[2R-[2a(2R,3R),3a]]-;5H-Benzocyclohepten-5-one,3,4,6-trihydroxy-1,8-bis(3a,5,7-trihydroxy-2a-chromanyl)- (8CI);Theaflavin (7CI);Theaflavine (6CI);(-)-Theaflavin;Theaflavin 1;
Density:	1.87g/cm³
Melting Point:	237-240 °C (decomp)(Solv: water (7732-18-5))
Boiling Point:	1003.9°Cat760mmHg
Flash Point:	336.5°C
Safety:	24/25
PSA:	156.91000
LogP:	3.09660

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Specification

The Theaflavin, with its cas register number 4670-05-7, has other names as theaflavine; 1,8-bis(3-alpha,5,7-trihydroxy-2-alpha-chromanyl)-5h-benzocyclohepten-5-one; 5h-benzocyclohepten-5-one,1,8-bis(3-alpha,5,7-trihydroxy-2-alpha-chromanyl)-3,; 6-trihydroxy-; theaflavins; 6,8,9-trihydroxy-3,11-bis[(2s,3r)-3,5,7-trihydroxychroman-2-yl]bicyclo[5.4.0]undeca-1,3,6,8,10-pentaen-5-one; 3,4,6-trihydroxy-1,8-bis(3,4-dihydro-3α,5,7-trihydroxy-2h-1-benzopyran-2α-yl)-5h-benzocycloheptene-5-one.

The characteristics of this chemical are as below: (1)ACD/LogP: -0.44; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -1.48; (4)ACD/LogD (pH 7.4): -3.28; (5)ACD/BCF (pH 5.5): 1 ; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.25; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 12; (10)#H bond donors: 9; (11)#Freely Rotating Bonds: 11 ; (12)Polar Surface Area: 118.6 ; (13)Index of Refraction: 1.874; (14)Molar Refractivity: 137.25 cm³; (15)Molar Volume: 300.9 cm³; (16)Polarizability: 54.41 ×10^-24cm³; (17)Surface Tension: 138.6 dyne/cm; (18)Density: 1.87 g/cm³; (19)Flash Point: 336.5 °C; (20)Enthalpy of Vaporization: 153.46 kJ/mol; (21)Boiling Point: 1003.9 °C at 760 mmHg.

Theaflavin is a kind of golden yellow pigment, and is the product of fermentative tea-leave. This has the special function of antiatheroscloresis. Besides, it could reduce the absorbing of cholesterel in food, and also could resist the cholesterel's synthesis in human body. This chemical is included into the claasification: antioxidants, chelating agents, drug/therapeutic agent and protective agents. And its product category is Miscellaneous Natural Products.

Additionally, you could convert the following data information to obtain the molecular structure:
(1)SMILES:O=C\1C(\O)=C4C(=C/C(=C/1)[C@H]3Oc2cc(O)cc(O)c2C[C@H]3O)\C(=CC(\O)=C4\O)[C@H]6Oc5cc(O)cc(O)c5C[C@H]6O
(2)InChI:InChI=1/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28-,29-/m1/s1
(3)InChIKey:IPMYMEWFZKHGAX-ZKSIBHASBU

Below are the toxicity information of this chemical:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	562mg/kg (562mg/kg)		Planta Medica. Vol. 42, Pg. 75, 1981.