Basic information
- CAS
59-26-7- Standard SMILES
CCN(CC)C(=O)c1cccnc1- InChIKey
NCYVXEGFNDZQCU-UHFFFAOYSA-N- Molecular formula
- C10H14N2O
- Average molar mass
- 178.23 g/mol
- Monoisotopic mass
- 178.11061307
Overview
Nicethamid appears as clear light yellow viscous liquid or crystalline solid. Slightly bitter taste followed by a faint sensation of the warmth. (NTP, 1992)
Names & identifiers
- Preferred name
- N,N-Diethylnicotinamide
- IUPAC
- N,N-diethylpyridine-3-carboxamide
- English name
- N,N-Diethylnicotinamide
- Molecular formula
- C10H14N2O
- Molecular weight
- 178.23
Names & synonyms
Show more names
Database identifiers
- CAS
59-26-7- PubChem CID
- 5497
- DTXSID
DTXSID9046524- ChEMBL
CHEMBL2104607- ChEBI
CHEBI:134814- UNII
- 368IVD6M32
- EC Number
- 200-418-5
- Nikkaji
- J5.179I
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 33.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 166
Experimental & physicochemical properties
Drugs
DEA NFLIS-Drug Category -> Stimulants
Pharmaceuticals -> Used in Switzerland
Ionization Efficiency
Positive
4.46
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
Physicochemical properties
- Melting point
- 23 °C · 23 °C (lit.)
- Boiling point
- 296 · 296-300 °C (lit.)
- Density
- 1.06 g/mL · 1.06 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.524(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
- pka
- 3.46 · pKa 3.46(H2O,t =20) (Uncertain)
- form
- Liquid
- color
- Clear colorless to yellow
- Merck
- 14 · 14,6543
- BRN
- 5743 · 5743
- InChI
- InChI=1S/C10H14N2O/c1-3-12(4-2)10(13)9-6-5-7-11-8-9/h5-8H,3-4H2,1-2H3
- InChIKey
- NCYVXEGFNDZQCU-UHFFFAOYSA-N
- SMILES
- C1=NC=CC=C1C(N(CC)CC)=O
- CAS DataBase Reference
- 59 · 59-26-7(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 368 IVD6M32 · 368IVD6M32
- ATC code
- 7 AB02,R07AB52 · R07AB02,R07AB52
- EPA Substance Registry System
- Nikethamide (59-26-7)
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H319
- Precautionary statements
- 264 · P264-P270-P280-P301+P310-P305+P351+P338-P337+P313
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- T
- Risk Statements
- 25 · 25-36/37/38-23/24/25
- Safety Statements
- 26 · 26-45-36/37/39
- RIDADR
- 2811 · UN 2811 6.1/PG 3
- WGK Germany
- 3 · 3
- RTECS
- 4375000 · QS4375000
- HazardClass
- 6.1 · 6.1(b)
- PackingGroup
- III
- HS Code
- 29333999 · 29333999
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 3 OralEye · Acute Tox. 3 OralEye Irrit. 2
- Toxicity
- 50 i.p · LD50 i.p. in rats: 272 mg/kg (Goldenthal)
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 85 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Status: Active Update: 02-10-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/19676
3-Pyridinecarboxamide, N,N-diethyl-: Does not have an individual approval but may be used under an appropriate group standard
Safety & protection
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: If you should spill this chemical, use absorbent paper to pick up all liquid spill material. Seal the absorbent paper, as well as any of your clothing which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Wash any surfaces you may have contaminated with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- rtecs
- QS4375000
- ridadr
- UN 2811 6.1/PG 3
- hs_code
- 29333999
- Toxicity
- LD50 i.p. in rats: 272 mg/kg (Goldenthal)
- risk_code
- 25-36/37/38-23/24/25
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- safety_code
- 26-45-36/37/39
- hazard_class
- 6.1(b)
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
- Hazard statements
- H301-H319
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 3 OralEye Irrit. 2
- Precautionary statements
- P264-P270-P280-P301+P310-P305+P351+P338-P337+P313
Chemistry & industry
Pharmacology
ATC Code
R - Respiratory system
QR - Respiratory system
MeSH Pharmacological Classification
A loosely defined group of drugs that tend to increase behavioral alertness, agitation, or excitation. They work by a variety of mechanisms, but usually not by direct excitation of neurons. The many drugs that have such actions as side effects to their main therapeutic use are not included here.
Substances that act in the brain stem or spinal cord to produce tonic or clonic convulsions, often by removing normal inhibitory tone. They were formerly used to stimulate respiration or as antidotes to barbiturate overdose. They are now most commonly used as experimental tools.
Uses & manufacturing
Applications
DescriptionA further Corydalis alkaloid, coramine has been obtained from C. pseudoadunca M. Pop. It forms colourless needles from EtOH and is optically active with a specific rotation of [α]D - 391 ° (c 0.2, MeOH). Both the hydrochloride, m.p. 216-9°C and the hydrobromide, m.p. 223-6°C have been described.
Usesanaleptic
UsesN,N-Diethylnicotinamide (DENC) is commonly used as a ligand to prepare tetranuclear copper complexes.
General DescriptionClear light yellow viscous liquid or crystalline solid. Slightly bitter taste followed by a faint sensation of the warmth.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
Additional notes
DefinitionChEBI: Nikethamide is a pyridinecarboxamide. It is functionally related to a nicotinamide.
Related reactions
Compound notes
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