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Chemistry

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Also known as: Dalfampridine-d4, 45498-20-2, Fampridine-d4, N,n,2,3,5,6-hexadeuteriopyridin-4-amine, 286367-79-1, Dalfampridine-d6
Molecular Formula
C5H6N2
Molecular Weight
100.15  g/mol
InChI Key
NUKYPUAOHBNCPY-UDDMDDBKSA-N

Fampridine-D4
1 2D Structure

Fampridine-D4

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
N,N,2,3,5,6-hexadeuteriopyridin-4-amine
2.1.2 InChI
InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)/i1D,2D,3D,4D/hD2
2.1.3 InChI Key
NUKYPUAOHBNCPY-UDDMDDBKSA-N
2.1.4 Canonical SMILES
C1=CN=CC=C1N
2.1.5 Isomeric SMILES
[2H]C1=C(N=C(C(=C1N([2H])[2H])[2H])[2H])[2H]
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Dalfampridine-d4

2. 45498-20-2

3. Fampridine-d4

4. N,n,2,3,5,6-hexadeuteriopyridin-4-amine

5. 286367-79-1

6. Dalfampridine-d6

7. Schembl14867829

8. (?h?)pyridin-4-(?h?)amine

9. 4-aminopyridine-d6, 98 Atom % D

10. 2,2-dichloroacetyl Chloride-[2-13c]

11. Acetyl-2-13c Chloride,2,2-dichloro-(9ci)

12. D98397

2.3 Create Date
2013-05-17
3 Chemical and Physical Properties
Molecular Weight 100.15 g/mol
Molecular Formula C5H6N2
XLogP30.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass100.090758676 g/mol
Monoisotopic Mass100.090758676 g/mol
Topological Polar Surface Area38.9 Ų
Heavy Atom Count7
Formal Charge0
Complexity48
Isotope Atom Count6
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

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