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2-Dimethylamino Fingolimod

CAT: 0572-TRC-D464960-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D464960-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1404433-87-9
Synonyms
1,3-Propanediol, 2-(dimethylamino)-2-[2-(4-octylphenyl)ethyl]-; 2-(Dimethylamino)-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol; N,N-Dimethylfingolimod
Hazard Statement
Causes skin irritation.
Smiles
CCCCCCCCc1ccc(CCC(CO)(CO)N(C)C)cc1
Molecular Formula
C21 H37 N O2
Molecular Weight
335.52
InChI
InChI=1S/C21H37NO2/c1-4-5-6-7-8-9-10-19-11-13-20(14-12-19)15-16-21(17-23,18-24)22(2)3/h11-14,23-24H,4-10,15-18H2,1-3H3
Additionnal Information
IUPAC name: 2-(dimethylamino)-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

2-Dimethylamino Fingolimod
CAS Number1404433-87-9
PubChem CID21849275
IUPAC Name2-(dimethylamino)-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
Molecular FormulaC21H37NO2
Molecular Weight335.5
XLogP5.1
Topological Polar Surface Area43.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count13
Heavy Atom Count24
Formal Charge0
Complexity294
SMILES
CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N(C)C
InChI
InChI=1S/C21H37NO2/c1-4-5-6-7-8-9-10-19-11-13-20(14-12-19)15-16-21(17-23,18-24)22(2)3/h11-14,23-24H,4-10,15-18H2,1-3H3
InChIKey
NMDKKGSGVKAKAF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Dimethylamino Fingolimod
CAS: 1404433-87-9
CID: 21849275
Formula: C21H37NO2
MW: 335.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight335.5
XLogP35.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count13
Exact Mass335.282429423
Monoisotopic Mass335.282429423
Topological Polar Surface Area43.7 Ų
Heavy Atom Count24
Formal Charge0
Complexity294
Isotope Atom Count0
Defined Atom Stereocenter Count0
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
4174462-Dimethylamino Fingolimod
RM-F091402-01Fingolimod Impurity 2
sc-4783822-Nitrodeamino Fingolimod
BJB03925-012- (4-Octylphenethyl) -fingolimod
457723-01N-[2 (4- (-Octylphenyl) ) butanoic Acid] Fingolimod
207189-01FTY720 Hydrochloride (Gilenya, 2-Amino-2-[2- (4-octylphenyl) ethyl]-1,3-propanediol . HCl, Fingolimod)
MBS653563-01Fingolimod Hydrochloride (FTY-720A, FTY720, D04187, 2-Amino-2-[2-(4-octylphenyl)ethyl]-1,3-propanediol Hydrochloride)
F4513-40Fingolimod Hydrochloride (FTY-720A, FTY720, D04187, 2-Amino-2-[2- (4-octylphenyl) ethyl]-1,3-propanediol Hydrochloride)
MBS3602397-01Fingolimod
CS-O-02993Fingolimod-d4

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