Einecs 228-566-6
Basic information
- CAS
6295-87-0- Standard SMILES
[NH-][n+]1ccccc1- InChIKey
LWBPCECUDKEKAD-UHFFFAOYSA-N- Molecular formula
- C5H6N2
- Average molar mass
- 94.11 g/mol
- Monoisotopic mass
- 94.0530982
Names & identifiers
- Preferred name
- Einecs 228-566-6
- IUPAC
- pyridin-1-ium-1-ylazanide
- English name
- 1-Aminopyridinium iodide
- Molecular formula
- C5H7IN2
- Molecular weight
- 222.03
Names & synonyms
EINECS 228-566-6NSC 49542N-AMINOPYRIDINIUM IODIDE1-AMinopyridin-1-iuM iodide1-Aminopyridine iodideN-aminopyridin-1-ium iodidepyridin-1-amineaniline iodide saltPyridin-1-ium-1-amineAminopyridinium iodide1-Aminopyridium Iodidel-aMinopyridiniuM iodide
Database identifiers
- CAS
6295-87-0- PubChem CID
- 564962
- Nikkaji
- J526.040J
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 4.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 48
Physicochemical properties
- Melting point
- 159 · 159-161 °C(lit.)
- Density
- 1.82 · 1.8200 (estimate)
- storage temp.
- 2 · 2-8°C
- form
- powder to crystal
- color
- White to Light yellow to Light orange
- Water Solubility
- Soluble in water (almost transparency).
- Sensitive
- Light Sensitive
- BRN
- 3713241 · 3713241
- InChI
- InChI=1S/C5H7N2.HI/c6-7-4-2-1-3-5-7;/h1-5H,6H2;1H/q+1;/p-1
- InChIKey
- NDRLPYIMWROJBG-UHFFFAOYSA-M
- SMILES
- [N+]1(N)C=CC=CC=1.[I-]
- CAS DataBase Reference
- 6295 · 6295-87-0(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36-37/39
- WGK Germany
- 3 · 3
- F
- 8 · 8-10-21
- HS Code
- 29333990 · 29333990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- F
- 8-10-21
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29333990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses1-Aminopyridinium iodide is a reagent used as a building block to construct fused heterocycles, synthesis of substituted pyridines, dipolar cycloadditions, ylide type reactions.
General Description1-Aminopyridinium iodide, a pyridine derivative, is an important reagent for organic synthesis. It has various pharmaceutical applications. It participates in homogeneous transition metal-catalyzed reactions. Single-crystal X-ray diffraction studies suggest that the compound crystallizes in the monoclinic space group P21/c (phase II). Aza-ylide derived from 1-aminopyridinium iodide serves as a commercially available ammonia equivalent during the preparation of primary amines.
Upstream & downstream products
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