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Phenylephrine Impurity 18

CAT: 1596-AR-P01753-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-P01753-01Size:10 Units
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CAS Number
1312706-18-5
Synonyms
1- (5- (hydroxymethyl) furan-2-yl) -2-methyl-1,2,3,4-tetrahydroisoquinoline-4,8-diol; 1,2,3,4-Tetrahydro-1-[5- (hydroxymethyl) -2-furanyl]-2-methyl-4,8-isoquinolinediol
Molecular Formula
C15H17NO4
Molecular Weight
275.3
API Name
Phenylephrine

Chemical Information

1-[5-(Hydroxymethyl)-2-furyl]-2-methyl-1,2,3,4-tetrahydroisochinolin-4,8-diol
CAS Number1312706-18-5
PubChem CID123911728
IUPAC Name1-[5-(hydroxymethyl)furan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-4,8-diol
Molecular FormulaC15H17NO4
Molecular Weight275.30
XLogP0.3
Topological Polar Surface Area77.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count20
Formal Charge0
Complexity340
SMILES
CN1CC(C2=C(C1C3=CC=C(O3)CO)C(=CC=C2)O)O
InChI
InChI=1S/C15H17NO4/c1-16-7-12(19)10-3-2-4-11(18)14(10)15(16)13-6-5-9(8-17)20-13/h2-6,12,15,17-19H,7-8H2,1H3
InChIKey
SQKUOSJGLMHAHJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-[5-(Hydroxymethyl)-2-furyl]-2-methyl-1,2,3,4-tetrahydroisochinolin-4,8-diol
CAS: 1312706-18-5
CID: 123911728
Formula: C15H17NO4
MW: 275.30
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight275.30
XLogP30.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass275.11575802
Monoisotopic Mass275.11575802
Topological Polar Surface Area77.1 Ų
Heavy Atom Count20
Formal Charge0
Complexity340
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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