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Deutetrabenazine Impurity 11

CAT: 1299-RM-D193011-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-D193011-01Size:10 mg
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CAS Number
4602-83-9
Synonyms
3,4-dihydroisoquinoline-6,7-diol
Molecular Formula
C9H9NO2
Molecular Weight
163.18
Target Alternative Name
Deutetrabenazine

Chemical Information

6,7-Dihydroxy-3,4-dihydroisoquinoline

3,4-dihydroisoquinoline-6,7-diol has been reported in Portulaca oleracea with data available.

CAS Number4602-83-9
PubChem CID2724817
IUPAC Name3,4-dihydroisoquinoline-6,7-diol
Molecular FormulaC9H9NO2
Molecular Weight163.17
XLogP0.6
Topological Polar Surface Area52.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count12
Formal Charge0
Complexity193
SMILES
C1CN=CC2=CC(=C(C=C21)O)O
InChI
InChI=1S/C9H9NO2/c11-8-3-6-1-2-10-5-7(6)4-9(8)12/h3-5,11-12H,1-2H2
InChIKey
PWCQVMIYUGOTLG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6,7-Dihydroxy-3,4-dihydroisoquinoline
CAS: 4602-83-9
CID: 2724817
Formula: C9H9NO2
MW: 163.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight163.17
XLogP30.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass163.063328530
Monoisotopic Mass163.063328530
Topological Polar Surface Area52.8 Ų
Heavy Atom Count12
Formal Charge0
Complexity193
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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