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Tapentadol N-Oxide

CAT: 0572-TRC-T007215-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-T007215-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1346601-17-9
Hazard Statement
Harmful if swallowed; UN number: UN3077; Packing Group: III
Smiles
CC[C@H]([C@@H](C)C[N+](C)(C)[O-])c1cccc(O)c1
Molecular Formula
C14 H23 N O2
Molecular Weight
237.34
InChI
InChI=1S/C14H23NO2/c1-5-14(11(2)10-15(3,4)17)12-7-6-8-13(16)9-12/h6-9,11,14,16H,5,10H2,1-4H3/t11-,14+/m0/s1
Additionnal Information
IUPAC name: (2R,3R)-3-(3-hydroxyphenyl)-N,N,2-trimethylpentan-1-amine oxide
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Tapentadol N-Oxide
CAS Number1346601-17-9
PubChem CID71752325
IUPAC Name(2R,3R)-3-(3-hydroxyphenyl)-N,N,2-trimethylpentan-1-amine oxide
Molecular FormulaC14H23NO2
Molecular Weight237.34
XLogP3
Topological Polar Surface Area38.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Heavy Atom Count17
Formal Charge0
Complexity230
SMILES
CC[C@@H](C1=CC(=CC=C1)O)[C@@H](C)C[N+](C)(C)[O-]
InChI
InChI=1S/C14H23NO2/c1-5-14(11(2)10-15(3,4)17)12-7-6-8-13(16)9-12/h6-9,11,14,16H,5,10H2,1-4H3/t11-,14+/m0/s1
InChIKey
QJMYEQICSAOVMO-SMDDNHRTSA-N
Chemical Structure
2D Structure
2D structure of Tapentadol N-Oxide
CAS: 1346601-17-9
CID: 71752325
Formula: C14H23NO2
MW: 237.34
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight237.34
XLogP33
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass237.172878976
Monoisotopic Mass237.172878976
Topological Polar Surface Area38.3 Ų
Heavy Atom Count17
Formal Charge0
Complexity230
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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