Pyridinium, 3-(aminocarbonyl)-1-(phenylmethyl)-, chloride (1:1)
Basic information
- CAS
5096-13-9- Standard SMILES
NC(=O)c1ccc[n+](Cc2ccccc2)c1.[Cl-]- InChIKey
XLYNVJJFQHWCEU-UHFFFAOYSA-N- Molecular formula
- C13H13ClN2O
- Average molar mass
- 248.71 g/mol
- Monoisotopic mass
- 248.0716407
Names & identifiers
- Preferred name
- Pyridinium, 3-(aminocarbonyl)-1-(phenylmethyl)-, chloride (1:1)
- IUPAC
- 1-benzylpyridin-1-ium-3-carboxamide chloride
- English name
- 3-(Aminocarbonyl)-1-benzylpyridinium chloride
- Molecular formula
- C13H13ClN2O
- Molecular weight
- 248.71
Names & synonyms
5096-13-9N-Benzylniacinamide, chlorideN-Benzylnicotinamide chloride1-Benzylnicotinamidinium chloride1-Benzylnicotinamide chloride3-Aminocarbonyl-1-benzylpyridinium chlorideN1-Benzylnicotinamide chlorideN-Benzyl-3-carbamoylpyridinium chloride1-Benzyl-3-carbamidopyridinium chloride3-Carboxamide-1-benzylpyridinium chlorideEINECS 225-814-5N(1)-Benzyl-3-carboxamidopyridinium chloride
Show more names
1-benzyl-3-carbamoylpyridinium chloride1-benzyl-3-aminocarbonylpyridinium chloride3-(Aminocarbonyl)-1-benzylpyridinium chloride
NSC 19950NSC 139657N-Benzyl-3-carboxamidopyridinium chloridePyridinium, 1-benzyl-3-carbamoyl-, chloridePyridinium, 3-(aminocarbonyl)-1-(phenylmethyl)-, chlorideDTXSID90275765Pyridinium, 3-(aminocarbonyl)-1-(phenylmethyl)-, chloride (1:1)RefChem:177675
Database identifiers
- CAS
5096-13-9- PubChem CID
- 78774
- DTXSID
DTXSID90275765- ChEMBL
CHEMBL2237439- EC Number
- 225-814-5
Properties
Computed structural properties
- Topological polar surface area
- 47 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 236
Physicochemical properties
- Melting point
- 242 · 242-246 °C(Solvent: Acetone; Water)
- Density
- 1.351 · 1.351[at 20℃]
- Water Solubility
- 489 g/L · 489g/L at 20℃
- LogP
- -2 at · -2 at 20℃
- EPA Substance Registry System
- 3 · Pyridinium, 3-(aminocarbonyl)-1-(phenylmethyl)-, chloride (5096-13-9)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H335-H315-H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362
- TSCA
- TSCA listed
- REACH Registrations
- Active
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationREACH registered substance: 1-benzyl-3-carbamoylpyridinium chloride (EC: 225-814-5)
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H335-H315-H319
- REACH Registrations
- Active
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPyridinium, 3-(aminocarbonyl)-1-(phenylmethyl)-, chloride (1:1): ACTIVE
Upstream & downstream products
Downstream products
Suppliers
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Related reactions
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Compound notes
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