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7-Methoxy-3-methylisoquinoline

CAT: 0926-QBA13407-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-QBA13407-01Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
40134-07-4
MDL Number
MFCD18452254
Smiles
CC1=CC2=C (C=C (C=C2) OC) C=N1
Molecular Formula
C11H11NO
Molecular Weight
173.21 g/mol
Controlled
No

Chemical Information

7-Methoxy-3-methylisoquinoline
CAS Number40134-07-4
PubChem CID269729
IUPAC Name7-methoxy-3-methylisoquinoline
Molecular FormulaC11H11NO
Molecular Weight173.21
XLogP2.7
Topological Polar Surface Area22.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count13
Formal Charge0
Complexity171
SMILES
CC1=CC2=C(C=C(C=C2)OC)C=N1
InChI
InChI=1S/C11H11NO/c1-8-5-9-3-4-11(13-2)6-10(9)7-12-8/h3-7H,1-2H3
InChIKey
UIBRIYQVQCXESP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 7-Methoxy-3-methylisoquinoline
CAS: 40134-07-4
CID: 269729
Formula: C11H11NO
MW: 173.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight173.21
XLogP32.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass173.084063974
Monoisotopic Mass173.084063974
Topological Polar Surface Area22.1 Ų
Heavy Atom Count13
Formal Charge0
Complexity171
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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