CAS No.2292-16-2,Neferine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	2292-16-2
Name:	Neferine
Article Data:	2

Formula:	C₃₈H₄₄N₂O₆
Molecular Weight:	624.777
Synonyms:	Neferine(7CI,8CI);(-)-Neferine;4''-O-Methylliensinine;Methylliensinine;Neferin;neferine;
Density:	1.186 g/cm³
Melting Point:	59-61 °C
Boiling Point:	710.931 °C at 760 mmHg
Flash Point:	383.758 °C
PSA:	72.86000
LogP:	6.63810

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Specification

The Neferine with the CAS number 2292-16-2 is also called Phenol,4-[[(1S)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl]methyl]-2-[[(1R)-1,2,3,4-tetrahydro-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-7-isoquinolinyl]oxy]-. The IUPAC name is 4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[[(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenol. Its molecular formula is C₃₈H₄₄N₂O₆.

The properties of the Neferine are: (1)ACD/LogP: 5.49; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 1.55; (4)ACD/LogD (pH 7.4): 4.42; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 739.08; (7)ACD/KOC (pH 5.5): 2.63; (8)ACD/KOC (pH 7.4): 1945.62; (9)#H bond acceptors: 8; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 61.86 Å²; (13)Index of Refraction: 1.601; (14)Molar Refractivity: 180.52 cm³; (15)Molar Volume: 526.8 cm³; (16)Polarizability: 71.56×10^-24cm³; (17)Surface Tension: 46.8 dyne/cm; (18)nthalpy of Vaporization: 107.66 kJ/mol; (19)Vapour Pressure: 6.97×10^-21mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O(c1ccc(cc1)C[C@@H]6c5cc(Oc2c(O)ccc(c2)C[C@@H]4c3c(cc(OC)c(OC)c3)CCN4C)c(OC)cc5CCN6C)C
(2)InChI: InChI=1/C38H44N2O6/c1-39-15-14-27-21-36(44-5)38(23-30(27)31(39)17-24-7-10-28(42-3)11-8-24)46-34-19-25(9-12-33(34)41)18-32-29-22-37(45-6)35(43-4)20-26(29)13-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32-/m1/s1
(3)InChIKey: MIBATSHDJRIUJK-ROJLCIKYBE