CAS No.2115-91-5,dendrobine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	2115-91-5
Name:	dendrobine
Article Data:	14

Formula:	C₁₆H₂₅NO₂
Molecular Weight:	263.38
Synonyms:	Dendroban-12-one;Dendrobine (7CI,8CI);(-)-Dendrobine;12-Oxodendrobane;7,5-(Epoxymethano)-1H-cyclopent[cd]indol-9-one,decahydro-1,7b-dimethyl-6-(1-methylethyl)-, [2aS-(2aa,4aa,5b,6a,7b,7aa,7ba)]-;NSC 607862;
Density:	1.101 g/cm³
Melting Point:	135-136℃
Boiling Point:	374.602 °C at 760 mmHg
Flash Point:	132.762 °C
PSA:	29.54000
LogP:	2.09820

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Specification

The Dendrobine, with the CAS registry number 2115-91-5, is also known as 7,5-(Epoxymethano)-1H-cyclopent[cd]indol-9-one,decahydro-1,7b-dimethyl-6-(1-methylethyl)-, [2aS-(2aa,4aa,5b,6a,7b,7aa,7ba)]-. This chemical's molecular formula is C₁₆H₂₅NO₂ and molecular weight is 263.38. What's more, its systematic name is (3ξ)-Dendroban-12-one.

Physical properties of Dendrobine are: (1)ACD/LogP: 1.882; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.17; (4)ACD/LogD (pH 7.4): -0.17; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 2.22; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 29.54 Å²; (13)Molar Refractivity: 73.37 cm³; (14)Molar Volume: 239.138 cm³; (15)Polarizability: 29.086×10^-24cm³; (16)Surface Tension: 36.3 dyne/cm; (17)Density: 1.101 g/cm³; (18)Flash Point: 132.762 °C; (19)Enthalpy of Vaporization: 62.201 kJ/mol; (20)Boiling Point: 374.602 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@@H]4CCC3CN(C)[C@H]2[C@@]34C
(2)Std. InChI: InChI=1S/C16H25NO2/c1-8(2)11-12-10-6-5-9-7-17(4)14(16(9,10)3)13(11)19-15(12)18/h8-14H,5-7H2,1-4H3/t9?,10-,11-,12+,13+,14+,16-/m0/s1
(3)Std. InChIKey: RYAHJFGVOCZDEI-APFGDMMRSA-N