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183320-12-9 | Ethanol, 2-[[4-[(3-ethynylphenyl)amino]-6-(2-hydroxyethoxy)-7-quinazolinyl]oxy]-, hydrochloride (1:1)
CAS No: 183320-12-9 Catalog No: AG0027I3 MDL No:
Product Description
Catalog Number:
AG0027I3
Chemical Name:
Ethanol, 2-[[4-[(3-ethynylphenyl)amino]-6-(2-hydroxyethoxy)-7-quinazolinyl]oxy]-, hydrochloride (1:1)
CAS Number:
183320-12-9
Molecular Formula:
C20H20ClN3O4
Molecular Weight:
401.8435
IUPAC Name:
2-[4-(3-ethynylanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxyethanol;hydrochloride
InChI:
InChI=1S/C20H19N3O4.ClH/c1-2-14-4-3-5-15(10-14)23-20-16-11-18(26-8-6-24)19(27-9-7-25)12-17(16)21-13-22-20;/h1,3-5,10-13,24-25H,6-9H2,(H,21,22,23);1H
InChI Key:
CUXTVYBENQCZOP-UHFFFAOYSA-N
SMILES:
OCCOc1cc2c(ncnc2cc1OCCO)Nc1cccc(c1)C#C.Cl
Properties
Complexity:
497
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
401.114g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
401.847g/mol
Monoisotopic Mass:
401.114g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
96.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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