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N-Methyl Sertraline

CAT: 0572-TRC-S279955-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-S279955-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
122873-20-5
Hazard Statement
No Data Available
Smiles
CN(C)[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13
Molecular Formula
C18 H19 Cl2 N
Molecular Weight
320.256
InChI
InChI=1S/C18H19Cl2N/c1-21(2)18-10-8-13(14-5-3-4-6-15(14)18)12-7-9-16(19)17(20)11-12/h3-7,9,11,13,18H,8,10H2,1-2H3/t13-,18-/m0/s1
Additionnal Information
IUPAC name: (1S,4S)-4-(3,4-dichlorophenyl)-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-1-amine
Shipping Conditions
Room Temperature

Chemical Information

n-Methyl sertraline
CAS Number122873-20-5
PubChem CID18642483
IUPAC Name(1S,4S)-4-(3,4-dichlorophenyl)-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-1-amine
Molecular FormulaC18H19Cl2N
Molecular Weight320.3
XLogP5.3
Topological Polar Surface Area3.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count21
Formal Charge0
Complexity346
SMILES
CN(C)[C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C18H19Cl2N/c1-21(2)18-10-8-13(14-5-3-4-6-15(14)18)12-7-9-16(19)17(20)11-12/h3-7,9,11,13,18H,8,10H2,1-2H3/t13-,18-/m0/s1
InChIKey
LTKRQOGLVNJKBK-UGSOOPFHSA-N
Chemical Structure
2D Structure
2D structure of n-Methyl sertraline
CAS: 122873-20-5
CID: 18642483
Formula: C18H19Cl2N
MW: 320.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight320.3
XLogP35.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass319.0894550
Monoisotopic Mass319.0894550
Topological Polar Surface Area3.2 Ų
Heavy Atom Count21
Formal Charge0
Complexity346
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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Alternative Products

CatalogName
CS-O-10456Sertraline-d3 (N-methyl-d3)
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sc-483679Rac-trans-N-Methyl Sertraline Hydrochloride
464360Rac-cis-N-Methyl Sertraline Hydrochloride
CS-O-40043N-nitroso Sertraline-d3,15N (N-methyl-d3)
HY-132628S-01(Rac) -trans-N-Methyl Sertraline-d6 (hydrochloride)
sc-483680ARac-trans-N-Methyl Sertraline-d6 Hydrochloride
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