Molecule structure of 5-Benzyloxy-3-isonipecotoylindole (CAS NO.101670-78-4):
IUPAC Name: (5-Phenylmethoxy-1H-indol-3-yl)-piperidin-4-ylmethanone
Molecular Weight: 334.41158 g/mol
Molecular Formula: C21H22N2O2
Density: 1.208 g/cm3
Boiling Point: 556.7 °C at 760 mmHg
Flash Point: 290.5 °C
Index of Refraction: 1.638
Molar Refractivity: 99.49 cm3
Molar Volume: 276.6 cm3
Polarizability: 39.44×10-24 cm3
Surface Tension: 52.5 dyne/cm
Enthalpy of Vaporization: 83.83 kJ/mol
Vapour Pressure: 1.98E-12 mmHg at 25 °C
XLogP3-AA: 3.2
H-Bond Donor: 2
H-Bond Acceptor: 3
Rotatable Bond Count: 5
Tautomer Count: 5
Exact Mass: 334.168128
MonoIsotopic Mass: 334.168128
Topological Polar Surface Area: 54.1
Heavy Atom Count: 25
Complexity: 443
Canonical SMILES: C1CNCCC1C(=O)C2=CNC3=C2C=C(C=C3)OCC4=CC=CC=C4
InChI: InChI=1S/C21H22N2O2/c24-21(16-8-10-22-11-9-16)19-13-23-20-7-6-17(12-18(19)20)25-14-15-4-2-1-3-5-15/h1-7,12-13,16,22-23H,8-11,14H2
InChIKey: IMVYEAYZQOEKCO-UHFFFAOYSA-N
1. | ivn-mus LD50:28 mg/kg | CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) NX#12396 . |
A poison by intravenous route. A flammable liquid. When heated to decomposition it emits toxic vapors of NOx.
DOT Classification: 3; Label: Flammable Liquid
5-Benzyloxy-3-isonipecotoylindole (CAS NO.101670-78-4) is also named as Indole, 5-benzyloxy-3-isonipecotoyl- ; Ketone, 5-benzyloxy-3-indolyl 4-piperidyl . 5-Benzyloxy-3-isonipecotoylindole (CAS NO.101670-78-4) is highly toxic. It is flammable. It will produce toxic nitrogen oxide fumes when buring. So the storage environment should be ventilate, low-temperature and dry. Keep 5-Benzyloxy-3-isonipecotoylindole (CAS NO.101670-78-4) separate from raw materials of food.
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