Product Name

  • Name

    atisine

  • EINECS
  • CAS No. 466-43-3
  • Article Data6
  • CAS DataBase
  • Density 1.199 g/cm3
  • Solubility
  • Melting Point 57-60°
  • Formula C22H33NO2
  • Boiling Point 482.154 °C at 760 mmHg
  • Molecular Weight 343.50
  • Flash Point 245.398 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 466-43-3 (atisine)
  • Hazard Symbols
  • Synonyms Atisine;9H,12cH-8a,11-Ethano-6,12b-propano-5H-benz[h]oxazolo[2,3-a]isoquinolin-9-ol, decahydro-6-methyl-10-methylene-, (6R,6aR,8aS,9R,11S,12aR,12bS,12cS)-;[6R-(6α,6aα,8aβ,9α,11β,12aα,12bα,12cβ)]-Decahydro-6-methyl-10-methylene-9H,12cH-8a,11-ethano-6,12b-propano-5H-benz[h]oxazolo[2,3-a]isoquinolin-9-ol;
  • PSA 32.70000
  • LogP 3.51620

Anthorine Specification

The Anthorine, with the CAS registry number 466-43-3, is also known as Atisine. This chemical's molecular formula is C22H33NO2 and molecular weight is 343.50. What's more, its systematic name is [6R-(6α,6aα,8aβ,9α,11β,12aα,12bα,12cβ)]-Decahydro-6-methyl-10-methylene-9H,12cH-8a,11-ethano-6,12b-propano-5H-benz[h]oxazolo[2,3-a]isoquinolin-9-ol.

Physical properties of Anthorine are: (1)ACD/LogP: 3.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 8; (6)ACD/BCF (pH 7.4): 220; (7)ACD/KOC (pH 5.5): 52; (8)ACD/KOC (pH 7.4): 1458; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 32.7 Å2; (13)Index of Refraction: 1.602; (14)Molar Refractivity: 98.275 cm3; (15)Molar Volume: 286.53 cm3; (16)Polarizability: 38.959×10-24cm3; (17)Surface Tension: 50.066 dyne/cm; (18)Density: 1.199 g/cm3; (19)Flash Point: 245.398 °C; (20)Enthalpy of Vaporization: 86.084 kJ/mol; (21)Boiling Point: 482.154 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O[C@@H]6C(=C)[C@H]4CC[C@@]65CC[C@H]3[C@@]2(CCC[C@@]3(C)CN1CCOC12)[C@@H]5C4
(2)Std. InChI: InChI=1S/C22H33NO2/c1-14-15-4-8-21(18(14)24)9-5-16-20(2)6-3-7-22(16,17(21)12-15)19-23(13-20)10-11-25-19/h15-19,24H,1,3-13H2,2H3/t15-,16+,17+,18+,19?,20-,21-,22-/m0/s1
(3)Std. InChIKey: KWVIBDAKHDJCNY-LHCLZMBSSA-N

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