Product Name

  • Name

    Neferine

  • EINECS
  • CAS No. 2292-16-2
  • Article Data2
  • CAS DataBase
  • Density 1.186 g/cm3
  • Solubility
  • Melting Point 59-61 °C
  • Formula C38H44N2O6
  • Boiling Point 710.931 °C at 760 mmHg
  • Molecular Weight 624.777
  • Flash Point 383.758 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 2292-16-2 (Neferine)
  • Hazard Symbols
  • Synonyms Neferine(7CI,8CI);(-)-Neferine;4''-O-Methylliensinine;Methylliensinine;Neferin;neferine;
  • PSA 72.86000
  • LogP 6.63810

Neferine 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: 6.97×10-21 mmHg 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

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