CAS No.522-97-4,TETRAHYDROBERBERINE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	522-97-4
Name:	TETRAHYDROBERBERINE
Article Data:	18

Formula:	C₂₀H₂₁NO₄
Molecular Weight:	339.391
Synonyms:	Berberine,tetrahydro-;Canadine;NSC 94918;Tetrahydroberberine;Tetrahydroumbellatine;Xanthopuccine;
EINECS:	208-338-2
Density:	1.33 g/cm³
Melting Point:	166.5 °C
Boiling Point:	476.1 °C at 760 mmHg
Flash Point:	141.1 °C
Solubility:	DMSO: >10 mg/mL, soluble
Hazard Symbols:	Xn
Risk Codes:	22
Safety:	36
PSA:	40.16000
LogP:	3.02590

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Specification

The Canadine, with the cas registry number 522-97-4 and EINECS registry number 208-338-2, has the systematic name of 9,10-dimethoxy-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline. It is a kind of yellow solid, and shoud be stored at 2-8°C. The molecular formula of the chemical is C₂₀H₂₁NO₄. The chemical is harmful if swallowed, so you had better wear suitable protective clothing while you are dealing with it.

The characteristics of this chemical are as followings: (1)ACD/LogP: 3.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.76; (4)ACD/LogD (pH 7.4): 3.77; (5)ACD/BCF (pH 5.5): 41.25; (6)ACD/BCF (pH 7.4): 420.22; (7)ACD/KOC (pH 5.5): 248.82; (8)ACD/KOC (pH 7.4): 2534.96; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 40.16 Å²; (13)Index of Refraction: 1.656; (14)Molar Refractivity: 93.16 cm³; (15)Molar Volume: 253.4 cm³; (16)Polarizability: 36.93×10^-24cm³; (17)Surface Tension: 59.6 dyne/cm; (18)Density: 1.33 g/cm³; (19)Flash Point: 141.1 °C; (20)Enthalpy of Vaporization: 73.98 kJ/mol; (21)Boiling Point: 476.1 °C at 760 mmHg; (22)Vapour Pressure: 3.13E-09 mmHg at 25°C.

Preparation of Canadine: This chemical can be prepared by 9,10-dimethoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolinylium; chloride. The reaction will need reagent Sodium borohydride, and the menstruum methanol. The reaction time is 15 minutes with temperature of 0°C, and the yield is about 50%.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O1c2c(OC1)cc3c(c2)CCN5C3Cc4ccc(OC)c(OC)c4C5
(2)InChI: InChI=1/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3
(3)InChIKey: VZTUIEROBZXUFA-UHFFFAOYAL