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2-Nitrodeamino Fingolimod

CAT: 0572-TRC-N495780-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-N495780-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
374077-88-0
Synonyms
1,3-Propanediol, 2-nitro-2-[2-(4-octylphenyl)ethyl]-; 2-Nitro-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol; 2-Nitrodeamino Fingolimod
Hazard Statement
Harmful if swallowed.
Smiles
CCCCCCCCc1ccc(CCC(CO)(CO)[N+](=O)[O-])cc1
Molecular Formula
C19 H31 N O4
Molecular Weight
337.45
InChI
InChI=1S/C19H31NO4/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(15-21,16-22)20(23)24/h9-12,21-22H,2-8,13-16H2,1H3
Additionnal Information
IUPAC name: 2-nitro-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

2-Nitro-2-(4-octylphenethyl)propane-1,3-diol
CAS Number374077-88-0
PubChem CID66837276
IUPAC Name2-nitro-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
Molecular FormulaC19H31NO4
Molecular Weight337.5
XLogP4.9
Topological Polar Surface Area86.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count12
Heavy Atom Count24
Formal Charge0
Complexity331
SMILES
CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)[N+](=O)[O-]
InChI
InChI=1S/C19H31NO4/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(15-21,16-22)20(23)24/h9-12,21-22H,2-8,13-16H2,1H3
InChIKey
QVTZKTILXDEOOV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Nitro-2-(4-octylphenethyl)propane-1,3-diol
CAS: 374077-88-0
CID: 66837276
Formula: C19H31NO4
MW: 337.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight337.5
XLogP34.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count12
Exact Mass337.22530847
Monoisotopic Mass337.22530847
Topological Polar Surface Area86.3 Ų
Heavy Atom Count24
Formal Charge0
Complexity331
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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CatalogName
sc-4783822-Nitrodeamino Fingolimod
sc-4879961-Hydroxy-3-nitrodeamino Fingolimod
RM-F091402-01Fingolimod Impurity 2
4174462-Dimethylamino Fingolimod
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F4513-40Fingolimod Hydrochloride (FTY-720A, FTY720, D04187, 2-Amino-2-[2- (4-octylphenyl) ethyl]-1,3-propanediol Hydrochloride)
MBS653563-01Fingolimod Hydrochloride (FTY-720A, FTY720, D04187, 2-Amino-2-[2-(4-octylphenyl)ethyl]-1,3-propanediol Hydrochloride)
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