Product Name

  • Name

    PR-imine

  • EINECS
  • CAS No. 56349-25-8
  • Density 1.63g/cm3
  • Solubility
  • Melting Point
  • Formula C17H21NO5
  • Boiling Point 467.7 °C at 760 mmHg
  • Molecular Weight 319.3523
  • Flash Point 236.7 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 56349-25-8 (PR-imine)
  • Hazard Symbols
  • Synonyms PR-Imine;PR Toxin imine;Oxireno[c]oxireno[3,4]benz[1,2-f]indole-2,6-diol,1a,2,4b,5a,6,7,7a,8-octahydro-1a,7,7atrimethyl-,6-acetate;Toxin PR imine;Oxireno(c)oxireno(3,4)benz(1,2-f)indole-2,6-diol, 1a,2,4b,5a,6,7,7a,8-octahydro-1a,7,7a-trimethyl-, 6-acetate;
  • PSA 83.95000
  • LogP 0.40790

PR imine Specification

The PR imine, with CAS registry number 56349-25-8, has the systematic name of 2-hydroxy-1a,7,7a-trimethyl-1a,2,4b,5a,6,7,7a,8-octahydro[1]benzoxireno[3,2-f]oxireno[c]indol-6-yl acetate. And the chemical formula of this chemical is C17H21NO5. Pr toxin is degraded into Pr imine in the culture medium of Penicillium roqueforti.

Physical properties of PR imine: (1)ACD/LogP: -0.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.12; (4)ACD/LogD (pH 7.4): -0.76; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.99; (8)ACD/KOC (pH 7.4): 9.12; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 72.95 Å2; (13)Index of Refraction: 1.73; (14)Molar Refractivity: 77.92 cm3; (15)Molar Volume: 195 cm3; (16)Polarizability: 30.89×10-24cm3; (17)Surface Tension: 58.7 dyne/cm; (18)Density: 1.63 g/cm3; (19)Flash Point: 236.7 °C; (20)Enthalpy of Vaporization: 84.14 kJ/mol; (21)Boiling Point: 467.7 °C at 760 mmHg; (22)Vapour Pressure: 1.03E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC5C(C2(/C(=C\C1=N\C(O)C3(OC13C2)C)C4OC45)C)C)C
(2)InChI: InChI=1/C17H21NO5/c1-7-11(21-8(2)19)13-12(22-13)9-5-10-17(6-15(7,9)3)16(4,23-17)14(20)18-10/h5,7,11-14,20H,6H2,1-4H3
(3)InChIKey: SBGVOJKUHUEKNQ-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C17H21NO5/c1-7-11(21-8(2)19)13-12(22-13)9-5-10-17(6-15(7,9)3)16(4,23-17)14(20)18-10/h5,7,11-14,20H,6H2,1-4H3
(5)Std. InChIKey: SBGVOJKUHUEKNQ-UHFFFAOYSA-N

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