Basic information
- Standard SMILES
NC(=O)c1ccncc1- InChIKey
VFQXVTODMYMSMJ-UHFFFAOYSA-N- Molecular formula
- C6H6N2O
- Average molar mass
- 122.12 g/mol
- Monoisotopic mass
- 122.04801282
Names & identifiers
- Preferred name
- Isonicotinamide
- IUPAC
- pyridine-4-carboxamide
- English name
- Isonicotinamide
- Molecular formula
- C6H6N2O
- Molecular weight
- 122.12
Names & synonyms
Isonicotinamide1453-82-3pyridine-4-carboxamide4-PYRIDINECARBOXAMIDE4-CarbamoylpyridineIsonicotinic acid amideIsonicotineamideisoniacinamideDTXSID30207564H3BH6YX9QNSC-82353DTXCID50756
Show more names
NSC 82353IsonicotimideAURORA KA-3066Isonicotinamid4-AMidopyridineIsonicoitnamideIsonicotinamide99%
CHEBI:6031RefChem:149581215-926-2Pyridine-4-carboxylic acid amideMFCD00006432.gamma.-PyridinecarboxamideISNgamma-Pyridinecarboxamide
Database identifiers
- CAS
1453-82-3- PubChem CID
- 15074
- DTXSID
DTXSID3020756- ChEMBL
CHEMBL271717- ChEBI
CHEBI:6031- UNII
- 4H3BH6YX9Q
- EC Number
- 215-926-2
- Nikkaji
- J68.789H
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 56 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 108
Experimental & physicochemical properties
Vapor Pressure0.00042 [mmHg]
Physical DescriptionWhite powder; [Acros Organics MSDS]
Kovats Retention Index
1408
2894
Physicochemical properties
- Melting point
- 155 · 155-157 °C(lit.)
- Boiling point
- 227.52 °C · 227.52°C (rough estimate)
- Density
- 1.2236 · 1.2236 (rough estimate)
- refractive index
- 1.535 · 1.5350 (estimate)
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 1 · pK1: 3.61(+1) (20°C)
- color
- White to Off-White
- Water Solubility
- 191.7 g/L · 191.7 g/L (37 ºC)
- BRN
- 2173 · 2173
- Cosmetics Ingredients Functions
- SKIN CONDITIONING
- InChI
- 1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)
- InChIKey
- VFQXVTODMYMSMJ-UHFFFAOYSA-N
- SMILES
- NC(=O)c1ccncc1
- LogP
- -0.28 · -0.28
- CAS DataBase Reference
- 1453 · 1453-82-3(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 4 H3BH6YX9Q · 4H3BH6YX9Q
- NIST Chemistry Reference
- 4 · 4-Pyridinecarboxamide(1453-82-3)
- EPA Substance Registry System
- Isonicotinamide (1453-82-3)
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H315-H319
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
- RTECS
- 9500000 · NR9500000
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HS Code
- 29333999 · 29333999
- Storage Class
- 11 · 11 - Combustible Solids
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 50 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory Information
Status: Active Update: 22-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/22222
4-Pyridinecarboxamide: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAn irritant; [Acros Organics MSDS] See Nicotinamide.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (98%)
Regulatory information
Regulatory Information
Status: Active Update: 22-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/22222
4-Pyridinecarboxamide: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- NR9500000
- hs_code
- 29333999
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H335-H315-H319
- REACH Registrations
- Active
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Uses & manufacturing
General Manufacturing Information4-Pyridinecarboxamide: ACTIVE
Applications
UsesIsonicotinamide is an isomeric analogue of nicotinamide and a metabolite of isonicotinic thioamide. Isonicotinamide strongly inducde apoptosis in human acute myelomonocytic leukemia cells, HL-60.
Preparation methods
Preparationsynthesis of isonicotinamide: In 6g tert-amyl alcohol, add 100mg ferric oxide, 100mg cobalt tetroxide and 100mg manganese dioxide (mass percentage in the mixture: 4.6%), 60mg 4-cyanopyridine (mass percentage in the mixture: 0.91%), 200uL Water (mass percentage in the mixture: 3.0%), mix well; react at 80°C for 24 hours, the conversion rate of 4-cyanopyridine is 99.0%, and the selectivity of the corresponding Isonicotinamide is 99.0%.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
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Additional notes
DefinitionChEBI: Isonicotinamide is a pyridinecarboxamide that is the monocarboxylic acid amide derivative of isonicotinic acid. It derives from an isonicotinic acid.
Related reactions
41 records
Linked notes
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