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(2S)-N’-Nitrosonornicotine-d4

CAT: 0572-TRC-N535003-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-N535003-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1426174-36-8
Synonyms
3-[(2S)-1-Nitroso-2-pyrrolidinyl]pyridine-2,4,5,6-d4; 1'-Demethyl-1'-nitrosonicotine-2,4,5,6-d4; (S)-N'-Nitrosonornicotine-d4 (pyridine-d4); 1'-Nitrosonornicotine-d4; N-Nitrosonornicotine-d4; N'-Nitrosonornicotine-D4 (pyridine-D4)
Hazard Statement
Toxic if swallowed; UN number: UN1655; Packing Group: III
Smiles
[2H]c1nc([2H])c([C@@H]2CCCN2N=O)c([2H])c1[2H]
Molecular Formula
C9 2H4 H7 N3 O
Molecular Weight
181.228
InChI
InChI=1S/C9H11N3O/c13-11-12-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9H,2,4,6H2/t9-/m0/s1/i1D,3D,5D,7D
Additionnal Information
IUPAC name: 2,3,4,6-tetradeuterio-5-[(2S)-1-nitrosopyrrolidin-2-yl]pyridine
Shipping Conditions
Room Temperature

Chemical Information

(2S)-N'-Nitrosonornicotine-d4
CAS Number1426174-36-8
PubChem CID131668222
IUPAC Name2,3,4,6-tetradeuterio-5-[(2S)-1-nitrosopyrrolidin-2-yl]pyridine
Molecular FormulaC9H11N3O
Molecular Weight181.23
XLogP1.1
Topological Polar Surface Area45.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count13
Formal Charge0
Complexity186
SMILES
[2H]C1=C(C(=C(N=C1[2H])[2H])[C@@H]2CCCN2N=O)[2H]
InChI
InChI=1S/C9H11N3O/c13-11-12-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9H,2,4,6H2/t9-/m0/s1/i1D,3D,5D,7D
InChIKey
XKABJYQDMJTNGQ-FUQHWSCXSA-N
Chemical Structure
2D Structure
2D structure of (2S)-N'-Nitrosonornicotine-d4
CAS: 1426174-36-8
CID: 131668222
Formula: C9H11N3O
MW: 181.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight181.23
XLogP31.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass181.115318967
Monoisotopic Mass181.115318967
Topological Polar Surface Area45.6 Ų
Heavy Atom Count13
Formal Charge0
Complexity186
Isotope Atom Count4
Defined Atom Stereocenter Count1
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

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160258(2S) -N’-Nitrosonornicotine-d4
RG-A263567-01(2S) -N'-Nitrosonornicotine-D4
sc-477822(2S) -N′-Nitrosonornicotine-d4
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MBS6046643-01(2S)-N'-Nitrosonornicotine
RG-N092043-01N-Nitrosonornicotine-D4
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