N-(2-hydroxyethyl)nicotinamide

HCID 72663

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Basic information

CAS: 6265-73-2
Standard SMILES: O=C(NCCO)c1cccnc1
InChIKey: SJZLOWYUGKIWAK-UHFFFAOYSA-N
Molecular formula: C8H10N2O2
Average molar mass: 166.18 g/mol
Monoisotopic mass: 166.07422756

Overview

metabolite of SG-75; structure given in first source

Names & identifiers

Preferred name: N-(2-hydroxyethyl)nicotinamide
IUPAC: N-(2-hydroxyethyl)pyridine-3-carboxamide
English name: N-(2-HYDROXYETHYL)NITOTINAMIDE
Molecular formula: C8H10N2O2
Molecular weight: 166.18

Names & synonyms

N-(2-Hydroxyethyl)nicotinamide6265-73-23-Pyridinecarboxamide, N-(2-hydroxyethyl)-MHH3UT8GRPSG 86NSC-33142N-NICOTINOYLETHANOLAMINEDTXSID30211708RefChem:161776DTXCID20134199811-328-6N-(2-hydroxyethyl)pyridine-3-carboxamide

Show more names

Nicorandil Impurity 1Nicondil EP Impurity BHydroxyethylnicotinamideNicorandil EP Impurity 2N-(2-Hydroxyethyl)-3-Pyridine Carboxamide

N-(2-Hydroxyethyl)nitotinamideNicorandil EP Impurity BMFCD00547113N-(2-Hydroxyethyl)-3-pyridinecarboxamideSG-86NSC33142Oprea1_336986N-(2-hydroxyethyl)-nicotinamide

Database identifiers

CAS: 6265-73-2
PubChem CID: 72663
DTXSID: DTXSID30211708
ChEMBL: CHEMBL3264036
UNII: MHH3UT8GRP
EC Number: 811-328-6
Nikkaji: J86.485D

Properties

Computed structural properties

XLogP: -0.1
Topological polar surface area: 62.2 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 150

Experimental & physicochemical properties

LogP-0.11

Physicochemical properties

Melting point: 92 °C · 92 °C
Boiling point: 185 · 185-195 °C(Press: 0.4-0.6 Torr)
Density: 1.212 · 1.212±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly), Water (Slightly)
form: Solid
pka: 12.94 · 12.94±0.46(Predicted)
color: White to Pale Yellow
InChI: InChI=1S/C8H10N2O2/c11-5-4-10-8(12)7-2-1-3-9-6-7/h1-3,6,11H,4-5H2,(H,10,12)
InChIKey: SJZLOWYUGKIWAK-UHFFFAOYSA-N
SMILES: C1=NC=CC=C1C(NCCO)=O
FDA UNII: 3 UT8GRP · MHH3UT8GRP
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
REACH Registrations: Active

Safety & regulation

GHS classification

GHS ClassificationNot Classified

Hazard information

Regulatory InformationStatus: Active Update: 18-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26454

Hazard Classes and CategoriesNot Classified

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
REACH Registrations: Active
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

UsesN-(2-Hydroxyethyl)nitotinamide is an intermediate used to prepare oxadiazole oxide derivatives as vasodilators. It is also a derivative of Nicorandil (N398500) which is an antiaginal.