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7-Hydroxy Loxapine N-Oxide

CAT: 0572-TRC-H943860-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H943860-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
37081-77-9
Hazard Statement
No Data Available
Smiles
CN1(=O)CCN(CC1)C2=Nc3ccc(O)cc3Oc4ccc(Cl)cc24
Molecular Formula
C18 H18 Cl N3 O3
Molecular Weight
359.807
InChI
InChI=1S/C18H18ClN3O3/c1-22(24)8-6-21(7-9-22)18-14-10-12(19)2-5-16(14)25-17-11-13(23)3-4-15(17)20-18/h2-5,10-11,23H,6-9H2,1H3
Additionnal Information
IUPAC name: 8-chloro-6-(4-methyl-4-oxo-1,4λ5-diazinan-1-yl)benzo[b][1,4]benzoxazepin-2-ol
Shipping Conditions
Room Temperature

Chemical Information

7-Hydroxy Loxapine N-Oxide
CAS Number37081-77-9
PubChem CID125413599
IUPAC Name8-chloro-6-(4-methyl-4-oxidopiperazin-4-ium-1-yl)benzo[b][1,4]benzoxazepin-2-ol
Molecular FormulaC18H18ClN3O3
Molecular Weight359.8
XLogP2.2
Topological Polar Surface Area63.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count25
Formal Charge0
Complexity524
SMILES
C[N+]1(CCN(CC1)C2=NC3=C(C=C(C=C3)O)OC4=C2C=C(C=C4)Cl)[O-]
InChI
InChI=1S/C18H18ClN3O3/c1-22(24)8-6-21(7-9-22)18-14-10-12(19)2-5-16(14)25-17-11-13(23)3-4-15(17)20-18/h2-5,10-11,23H,6-9H2,1H3
InChIKey
RORRKCSQKYYEFG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 7-Hydroxy Loxapine N-Oxide
CAS: 37081-77-9
CID: 125413599
Formula: C18H18ClN3O3
MW: 359.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight359.8
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass359.1036691
Monoisotopic Mass359.1036691
Topological Polar Surface Area63.1 Ų
Heavy Atom Count25
Formal Charge0
Complexity524
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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