1 2D Structure

2D Structure

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 Formula	C₅H₆N₂
Molecular Weight	100.15 g/mol
XLogP3	0.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	100.090758676 g/mol
Monoisotopic Mass	100.090758676 g/mol
Topological Polar Surface Area	38.9 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	48
Isotope Atom Count	6
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Fampridine-D4