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Phenylephrine Impurity 48

CAT: 1299-RM-I210648-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-I210648-03Size:50 mg
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CAS Number
23824-25-1
Synonyms
2-methyl-1,2,3,4-tetrahydroisoquinoline-4,8-diol
Molecular Formula
C10H13NO2
Molecular Weight
179.22
Target Alternative Name
Phenylephrine
Product Name Synonym
2-methyl-1,2,3,4-tetrahydroisoquinoline-4,8-diol

Chemical Information

1,2,3,4-Tetrahydro-2-methyl-4,8-isoquinolinediol
CAS Number23824-25-1
PubChem CID13635220
IUPAC Name2-methyl-3,4-dihydro-1H-isoquinoline-4,8-diol
Molecular FormulaC10H13NO2
Molecular Weight179.22
XLogP0.3
Topological Polar Surface Area43.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count13
Formal Charge0
Complexity186
SMILES
CN1CC(C2=C(C1)C(=CC=C2)O)O
InChI
InChI=1S/C10H13NO2/c1-11-5-8-7(10(13)6-11)3-2-4-9(8)12/h2-4,10,12-13H,5-6H2,1H3
InChIKey
BVGIYKRHRXZGIO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,2,3,4-Tetrahydro-2-methyl-4,8-isoquinolinediol
CAS: 23824-25-1
CID: 13635220
Formula: C10H13NO2
MW: 179.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight179.22
XLogP30.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass179.094628657
Monoisotopic Mass179.094628657
Topological Polar Surface Area43.7 Ų
Heavy Atom Count13
Formal Charge0
Complexity186
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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