(2H4)pyridin-4-(2H2)amine

• ChemBase ID: 134713
• Molecular Formular: C5H6N2
• Molecular Mass: 94.11454
• Monoisotopic Mass: 94.0530982
• SMILES: c1cnccc1N
• Canonical SMILES: Nc1ccncc1
• InChI: InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)
• InChIKey: NUKYPUAOHBNCPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₄)pyridin-4-(^2H₂)amine
• IUPAC Traditional name: (^2H₄)pyridin-4-(^2H₂)amine
• Synonyms: 4-Pyridinamine-d4; 4-Aminopyridine-d4; 4-Pyridinylamine-d4; 4-Pyridylamine-d4; 4AP-d4; Ampyra-d4; Avitrol-d4; EL 970-d4; Fampridine-d4; NSC 15041-d4; Neurelan-d4; Phillips 1861-d4; Pyridine-4-ylamine-d4; VMI 10-3-d4; p-Aminopyridine-d4; γ-Aminopyridine-d4; Dalfampridine-d4; 4-Aminopyridine-d6; 4-氨基吡啶-d6

Database IDs

• CAS Number: 45498-20-2; 286367-79-1
• MDL Number: MFCD01074266
• PubChem SID: 162228989
• PubChem CID: 71308880

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0573177
• LogD (pH = 7.4): -0.96570987
• Log P: -0.07335257
• Molar Refractivity: 28.6015 cm^3
• Polarizability: 10.589744 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White SOlid
• Melting Point: 155-158 °C(lit.); 157-159°C
• Boiling Point: 273 °C(lit.)
• Mass Shift: M+6

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 2671
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 28-36/37/38-51/53
• Safety Statements: 26-36/37/39-45-60-61
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H315-H319-H335
• GHS Precautionary statements: P261-P264-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2671 6.1/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 100.03 by atom % calculation
• Empirical Formula (Hill Notation): C5D6N2

DETAILS

Sigma Aldrich - 592722

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - D113502

Labelled Dalfampridine (D113500). Dalfampridine is used in characterizing subtypes of potassium channel, and has also been used to manage some of the symptoms of multiple sclerosis, and is indicated for symptomatic improvement of walking in adults with se

REFERENCES

• Judge S. et al.: Pharmacol. Ther., 111, 224 (2006)
• Wu, Z.Z. et al.: J. Biol. Chem., 284. 36453 (2006)