CAS No.466-26-2,Bullatine B Suppliers

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Basic Information

Molecular Structure:
CAS No.:	466-26-2
Name:	Bullatine B
Article Data:	1

Formula:	C₂₄H₃₉NO₆
Molecular Weight:	437.577
Synonyms:	BullatineB (7CI);Neoline (6CI,8CI);Dideacetyldelphisine;Xuan-Wu 3;
Density:	1.31 g/cm³
Melting Point:	159-161 deg
Boiling Point:	578.3 °C at 760 mmHg
Flash Point:	303.5 °C
PSA:	91.62000
LogP:	0.43990

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Specification

This chemical is called Bullatine B, and its systematic name is 20-ethyl-6,16-dimethoxy-4-(methoxymethyl)aconitane-1,8,14-triol. With the molecular formula of C₂₄H₃₉NO₆, its molecular weight is 437.57. The CAS registry number of this chemical is 466-26-2.

Other characteristics of the Bullatine B can be summarised as followings: (1)ACD/LogP: -1.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.65; (4)ACD/LogD (pH 7.4): -2.04; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1.29; (9)#H bond acceptors: 7; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 58.62 Å²; (13)Index of Refraction: 1.602; (14)Molar Refractivity: 114.43 cm³; (15)Molar Volume: 333.3 cm³; (16)Polarizability: 45.36×10^-24cm³; (17)Surface Tension: 58.3 dyne/cm; (18)Density: 1.31 g/cm³; (19)Flash Point: 303.5 °C; (20)Enthalpy of Vaporization: 99.38 kJ/mol; (21)Boiling Point: 578.3 °C at 760 mmHg; (22)Vapour Pressure: 8.84E-16 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: O(C)C3CC5(O)C6C2N(CC)CC1(C(C2(C(O)CC1)C4CC3C(O)C45)C6OC)COC
2.InChI: InChI=1/C24H39NO6/c1-5-25-10-22(11-29-2)7-6-15(26)24-13-8-12-14(30-3)9-23(28,16(13)18(12)27)17(21(24)25)19(31-4)20(22)24/h12-21,26-28H,5-11H2,1-4H3
3.InChIKey: XRARAKHBJHWUHW-UHFFFAOYAR