3-(quinolin-8-yloxy)propane-1,2-diol(CAS No. 56469-01-3)

Details:

3-(quinolin-8-yloxy)propane-1,2-diol(CAS No. 56469-01-3)
Directory
1. Identification and Related Records
2. Chemical and Physical Properties
3-(quinolin-8-yloxy)propane-1,2-diol C12H13NO3 (cas 56469-01-3) Molecular Structure
56469-01-3 Structure
Identification and Related Records
【Name】
3-(quinolin-8-yloxy)propane-1,2-diol
【Iupac name】
3-quinolin-8-yloxypropane-1,2-diol
【CAS Registry number】
56469-01-3
【Synonyms】
1,2-Propanediol, 3- (8-quinolinyloxy)-
1,2-propanediol, 3-(8-quinolinyloxy)-
3-(Quinolin-8-yloxy)propane-1,2-diol
【Molecular Formula】
C12H13NO3 (Products with the same molecular formula)
【Molecular Weight】
219.2365
【Inchi】
InChI=1/C12H13NO3/c14-7-10(15)8-16-11-5-1-3-9-4-2-6-13-12(9)11/h1-6,10,14-15H,7-8H2
【Canonical SMILES】
C1=CC2=C(C(=C1)OCC(CO)O)N=CC=C2
Chemical and Physical Properties
【Density】
1.295g/cm3
【Boiling Point】
452.8°C at 760 mmHg
【Refractive Index】
1.642
【Flash Point】
227.6°C
【Computed Properties】
Molecular Weight:219.23652 [g/mol]
Molecular Formula:C12H13NO3
XLogP3:0.6
H-Bond Donor:2
H-Bond Acceptor:4
Rotatable Bond Count:4
Exact Mass:219.089543
MonoIsotopic Mass:219.089543
Topological Polar Surface Area:62.6
Heavy Atom Count:16
Formal Charge:0
Complexity:212
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:4
Feature 3D Donor Count:2
Feature 3D Ring Count:2
Effective Rotor Count:4
Conformer Sampling RMSD:0.6
CID Conformer Count:102