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Glafenine hydrochloride

CAT: 0127-OR1025941Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
65513-72-6
Synonyms
2,3-dihydroxypropyl 2-[ (7-chloroquinolin-4-yl) amino]benzoate; hydrochloride
Purity
97%
Smiles
C1=CC=C(C(=C1)C(=O)OCC(CO)O)NC2=C3C=CC(=CC3=NC=C2)Cl.Cl

Chemical Information

Glafenine hydrochloride
CAS Number65513-72-6
PubChem CID3085326
IUPAC Name2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;hydrochloride
Molecular FormulaC19H18Cl2N2O4
Molecular Weight409.3
Topological Polar Surface Area91.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count27
Formal Charge0
Complexity467
SMILES
C1=CC=C(C(=C1)C(=O)OCC(CO)O)NC2=C3C=CC(=CC3=NC=C2)Cl.Cl
InChI
InChI=1S/C19H17ClN2O4.ClH/c20-12-5-6-14-17(7-8-21-18(14)9-12)22-16-4-2-1-3-15(16)19(25)26-11-13(24)10-23;/h1-9,13,23-24H,10-11H2,(H,21,22);1H
InChIKey
CEUMONXVSJOJIH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Glafenine hydrochloride
CAS: 65513-72-6
CID: 3085326
Formula: C19H18Cl2N2O4
MW: 409.3
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight409.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass408.0643624
Monoisotopic Mass408.0643624
Topological Polar Surface Area91.7 Ų
Heavy Atom Count27
Formal Charge0
Complexity467
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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