IUPAC Name: 2,5-dihydroxy-5-methyl-3-(piperidin-1-ylamino)cyclopent-2-en-1-one
Empirical Formula: C11H18N2O3
Molecular Weight: 226.2722g/mol
XLogP3-AA: 0.8
H-Bond Donor: 3
H-Bond Acceptor: 5
Rotatable Bond Count: 2
Tautomer Count: 8
Exact Mass: 226.131742
MonoIsotopic Mass: 226.131742
Topological Polar Surface Area: 72.8
Heavy Atom Count: 16
Formal Charge: 0
Complexity: 334
Index of Refraction: 1.599
Molar Refractivity: 59.07 cm3
Molar Volume: 172.7 cm3
Polarizability: 23.41×10-24cm3
Surface Tension: 60.4 dyne/cm
Density: 1.3 g/cm3
Flash Point: 182 °C
Enthalpy of Vaporization: 72.31 kJ/mol
Boiling Point: 377.3 °C at 760 mmHg
Vapour Pressure: 3.07E-07 mmHg at 25°C
Canonical SMILES: CC1(CC(=C(C1=O)O)NN2CCCCC2)O
InChI: InChI=1S/C11H18N2O3/c1-11(16)7-8(9(14)10(11)15)12-13-5-3-2-4-6-13/h12,14,16H,2-7H2,1H3
InChIKey: ZKEGGSPWBGCPNF-UHFFFAOYSA-N
Structure of Piperidino hexose reductone (CAS NO.63937-29-1):
1. | orl-mus LDLo:600 mg/kg | PSEBAA Proceedings of the Society for Experimental Biology and Medicine. 106 (1961),656. |
Moderately toxic by ingestion. When heated to decomposition it emits toxic vapors of NOx.
Piperidino hexose reductone , its cas register number is 63937-29-1. It also can be called Reductone, piperidino- ;
2-Cyclopenten-1-one, 2,5-dihydroxy-5-methyl-3-piperidinoamino- . When heated to decomposition it emits toxic vapors of NOx. And Piperidino hexose reductone (CAS NO.63937-29-1) is moderate toxic .
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