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rac-trans-Sertraline

CAT: 0572-TRC-S279980-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-S279980-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
79836-45-6
Hazard Statement
Harmful if swallowed; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
CN[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13
Molecular Formula
C17 H17 Cl2 N
Molecular Weight
306.23
InChI
InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17+/m0/s1
Additionnal Information
IUPAC name: (1R,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Sertraline, trans-(A+-)-
CAS Number79836-45-6
PubChem CID9882979
IUPAC Name(1R,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
Molecular FormulaC17H17Cl2N
Molecular Weight306.2
XLogP4.8
Topological Polar Surface Area12
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count20
Formal Charge0
Complexity322
SMILES
CN[C@@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17+/m0/s1
InChIKey
VGKDLMBJGBXTGI-YVEFUNNKSA-N
Chemical Structure
2D Structure
2D structure of Sertraline, trans-(A+-)-
CAS: 79836-45-6
CID: 9882979
Formula: C17H17Cl2N
MW: 306.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight306.2
XLogP34.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass305.0738049
Monoisotopic Mass305.0738049
Topological Polar Surface Area12 Ų
Heavy Atom Count20
Formal Charge0
Complexity322
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
MBS6083659-01rac-trans-Sertraline
RM-S201201-01Sertraline EP Impurity A (Rac-Trans-Sertraline)
464473-01Rac-trans-Sertraline Hydrochloride
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CS-T-85664Rac-trans Sertraline-d3 Hydrochloride
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sc-483679Rac-trans-N-Methyl Sertraline Hydrochloride
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FR27665-01Rac-trans-N-Desmethyl sertraline hydrochloride

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