CAS No.10309-37-2,4-(3,7-DIMETHYL-3-VINYL-OCTA-1,6-DIENYL)-PHENOL Suppliers

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Basic Information

Molecular Structure:
CAS No.:	10309-37-2
Name:	4-(3,7-DIMETHYL-3-VINYL-OCTA-1,6-DIENYL)-PHENOL
Article Data:	12

Formula:	C18H24 O
Molecular Weight:	256.388
Synonyms:	Phenol,4-[(1E,3S)-3-ethenyl-3,7-dimethyl-1,6-octadien-1-yl]-;Bakuchiol(7CI);Phenol, 4-(3-ethenyl-3,7-dimethyl-1,6-octadienyl)-, [S-(E)]-;Phenol,4-[(1E,3S)-3-ethenyl-3,7-dimethyl-1,6-octadienyl]- (9CI);(S)-(+)-Bakuchiol;(S)-Bakuchiol;Drupanol;UP 256;BAKUCHIOL;Backuchiol;
Density:	0.963g/cm³
Boiling Point:	391.4°Cat760mmHg
Flash Point:	176.6°C
Appearance:	white-off solid or colorless liquid
Safety:	Poison by intravenous and intraperitoneal routes. Moderately toxic by ingestion. When heated to decomposition it emits acrid smoke and fumes.
PSA:	20.23000
LogP:	5.34410

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Uses

(S)-Bakuchiol is a meroterpen found in the medicinal resinous shrub Psoralea glandulosa. An analogue of Resveratrol (R150000) with antifungal and anti-tumor effects. Studies have shown that Bakuchiol is a potent cytotoxic agent that exhibiting concentration dependent growth inhibition against leukemia cancer cells.

Toxicity Data With Reference

Toxicity

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mouse	LD50	intraperitoneal	94mg/kg (94mg/kg)	Mikrobiologicheskii Zhurnal Vol. 42, Pg. 646, 1980.
mouse	LD50	intravenous	31mg/kg (31mg/kg)	Mikrobiologicheskii Zhurnal Vol. 42, Pg. 646, 1980.
mouse	LD50	oral	2560mg/kg (2560mg/kg)	Mikrobiologicheskii Zhurnal Vol. 42, Pg. 646, 1980.
rat	LD	subcutaneous	> 1gm/kg (1000mg/kg)	Mikrobiologicheskii Zhurnal Vol. 42, Pg. 646, 1980.

Safety Profile

Safety Info
HS Code:	2907199090

Specification

Bakuchiol is a meroterpene (a chemical compound having a partial terpenoid structure) in the class terpenophenol. It is found in Psoralea corylifolia and in Otholobium pubescens.
It has been reported to have anticancer activity in pre-clinical models, possibly due to its structural similarity with resveratrol. One study in rats suggested that bakuchiol and ethanol extracts of the Chinese medicinal plant Psoralea corylifolia could protect against bone loss. Bakuchiol isolated from P. corylifolia has shown activity against numerous Gram-positive and Gram-negative oral pathogens. It was able to inhibit the growth of Streptococcus mutans under a range of sucrose concentrations, pH values and in the presence of organic acids in a temperature-dependent manner and also inhibited the growth of cells adhered to a glass surface. Bakuchiol was also found to have retinol functionality.

The (+)-Bakuchiol, with the CAS registry number 10309-37-2,is also known as (S)-(+)-Bakuchiol; (S)-Bakuchiol; Drupanol; UP 256; 4-[(1E,3S)-3-Ethenyl-3,7-dimethyl-1,6-octadien-1-yl]phenol. It belongs to the product categories of Organic matters. This chemical's molecular formula is C₁₈H₂₄O and molecular weight is 256.38. What's more,Its systematic name is 4-(3-Ethenyl-3,7-dimethyl-1,6-octadienyl)phenol.It is usually pale yellow oily liquid,which is the chief component of Psoralea corylifolia Linn.It has antibacterial effects, anti-implantation and estrogen-like effects,and so on.

Physical properties about (+)-Bakuchiol are:
(1)ACD/LogP: 6.546; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.55; (4)ACD/LogD (pH 7.4): 6.55; (5)ACD/BCF (pH 5.5): 55562.04; (6)ACD/BCF (pH 7.4): 55452.64; (7)ACD/KOC (pH 5.5): 86674.34; (8)ACD/KOC (pH 7.4): 86503.69; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Index of Refraction: 1.555; (13)Molar Refractivity: 85.311 cm³; (14)Molar Volume: 265.957 cm³; (15)Surface Tension: 35.8540000915527 dyne/cm; (16)Density: 0.964 g/cm³; (17)Flash Point: 176.59 °C; (18)Enthalpy of Vaporization: 66.602 kJ/mol; (19)Boiling Point: 391.38 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES:Oc1ccc(/C=C/[C@@](\C=C)(C)CC\C=C(/C)C)cc1;
(2)Std. InChI:InChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3/b14-12+/t18-/m1/s1;
(3)Std. InChIKey:LFYJSSARVMHQJB-QIXNEVBVSA-N.

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