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4'-Hydroxy atomoxetine

CAT: 0926-FH23905-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-FH23905-01Size:1 mg
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CAS Number
435293-66-6
Synonyms
3-Methyl-4-[ (1R) -3- (methylamino) -1-phenylpropoxy]phenol
MDL Number
MFCD28988761
Smiles
CC1=C (C=CC (=C1) O) O[C@H] (CCNC) C2=CC=CC=C2
Molecular Formula
C17H21NO2
Molecular Weight
271.35 g/mol
Controlled
No

Chemical Information

4-Hydroxyatomoxetine

4-Hydroxyatomoxetine is a member of phenols and an aromatic ether.

CAS Number435293-66-6
PubChem CID9816910
IUPAC Name3-methyl-4-[(1R)-3-(methylamino)-1-phenylpropoxy]phenol
Molecular FormulaC17H21NO2
Molecular Weight271.35
XLogP3.4
Topological Polar Surface Area41.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count20
Formal Charge0
Complexity266
SMILES
CC1=C(C=CC(=C1)O)O[C@H](CCNC)C2=CC=CC=C2
InChI
InChI=1S/C17H21NO2/c1-13-12-15(19)8-9-16(13)20-17(10-11-18-2)14-6-4-3-5-7-14/h3-9,12,17-19H,10-11H2,1-2H3/t17-/m1/s1
InChIKey
PPXQPRLGNSJNJM-QGZVFWFLSA-N
Chemical Structure
2D Structure
2D structure of 4-Hydroxyatomoxetine
CAS: 435293-66-6
CID: 9816910
Formula: C17H21NO2
MW: 271.35
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight271.35
XLogP33.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass271.157228913
Monoisotopic Mass271.157228913
Topological Polar Surface Area41.5 Ų
Heavy Atom Count20
Formal Charge0
Complexity266
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
TRC-H802500-5MG4’-Hydroxy Atomoxetine
sc-217050C4'-Hydroxy Atomoxetine
CS-P-071404-Hydroxy Atomoxetine Oxalate
sc-2170524'-Hydroxy Atomoxetine-d3
TRC-H802502-10MG4’-Hydroxy Atomoxetine-d3
RM-A150940-014'-Hydroxy Atomoxetine Glucuronide
AR-A08053-01Atomoxetine 4-Hydroxy Impurity
TSW-00625-014'-Hydroxy atomoxetine β-D-glucuronide
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