N-(Hydroxymethyl)nicotinamide
Basic information
- CAS
3569-99-1- Standard SMILES
O=C(NCO)c1cccnc1- InChIKey
JRFKIOFLCXKVOT-UHFFFAOYSA-N- Molecular formula
- C7H8N2O2
- Average molar mass
- 152.15 g/mol
- Monoisotopic mass
- 152.0585775
Overview
Hydroxymethylnicotinamide is a pyridinecarboxamide. It is functionally related to a nicotinamide.
Names & identifiers
- Preferred name
- N-(Hydroxymethyl)nicotinamide
- IUPAC
- N-(hydroxymethyl)pyridine-3-carboxamide
- English name
- 3-Pyridinecarboxylic acid N-hydroxymethylamide
- Molecular formula
- C7H8N2O2
- Molecular weight
- 152.15
Names & synonyms
N-(Hydroxymethyl)nicotinamide3569-99-1NicoformNicodineNikomethamideBilamidNikoformColotonNicodinNikodinCholamidCholigen
Show more names
felosanc1094BILOCIDbiloideisocholSavatin
N-(Hydroxymethyl)-3-pyridinecarboxamideHydroxymethylnicotinamideNicometamideNifoform3-Pyridinecarboxylic acid hydroxymethylamideNicotinamide, N-(hydroxymethyl)-1N1YGM997EDTXSID20189205
Database identifiers
- CAS
3569-99-1- PubChem CID
- 77116
- DTXSID
DTXSID20189205- ChEMBL
CHEMBL92024- ChEBI
CHEBI:134775- UNII
- 1N1YGM997E
- EC Number
- 222-668-4
- Nikkaji
- J8.158B
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 62.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 138
Physicochemical properties
- Melting point
- 152 · 152-154 °C (lit.)
- Boiling point
- 427.7 · 427.7±25.0 °C(Predicted)
- Density
- 1.262 · 1.262±0.06 g/cm3(Predicted)
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- DMSO, Methanol
- pka
- 12.22 · 12.22±0.46(Predicted)
- form
- Solid
- color
- White
- Merck
- 14 · 14,4833
- InChI
- InChI=1S/C7H8N2O2/c10-5-9-7(11)6-2-1-3-8-4-6/h1-4,10H,5H2,(H,9,11)
- InChIKey
- JRFKIOFLCXKVOT-UHFFFAOYSA-N
- SMILES
- C1=NC=CC=C1C(NCO)=O
- CAS DataBase Reference
- 3569 · 3569-99-1(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 1 N1YGM997E · 1N1YGM997E
- ATC code
- 5 AB01 · A05AB01
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information3-Pyridinecarboxamide, N-(hydroxymethyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- QS4476500
- hs_code
- 2933.39.9200
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
Chemistry & industry
Applications
UsesA decomposition product found in the preparation of Nicotinic acid.
Uses3-Pyridinecarboxylic acid N-hydroxymethylamide is used as a cholagogue agen.
General DescriptionA quantitative determination of N-(hydroxymethyl)nicotinamide in tablets and basic solutions along with nicotinic acid by thin-layer chromatography-densitometric method has been reported. N-(Hydroxymethyl)nicotinamide is an antimicrobial agent.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: Hydroxymethylnicotinamide is a pyridinecarboxamide. It is functionally related to a nicotinamide.
Suppliers
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Related reactions
7 records
Compound notes
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