Hydroxypyridinone

HCID 69975CAS 13161-30-3

Substructure search Find similar structures

Basic information

Standard SMILES: O=c1ccccn1O
InChIKey: SNUSZUYTMHKCPM-UHFFFAOYSA-N
Molecular formula: C5H5NO2
Average molar mass: 111.1 g/mol
Monoisotopic mass: 111.0320284

Overview

structure in first source

Names & identifiers

Preferred name: Hydroxypyridinone
IUPAC: 1-hydroxypyridin-2-one
English name: 2-Pyridinol-1-oxide
Molecular formula: C5H5NO2
Molecular weight: 111.1

Names & synonyms

2-Pyridinol-1-oxide2-Hydroxypyridine 1-oxide822-89-9Hydroxypyridinone1-Hydroxy-2-pyridone2-Pyridinol, 1-oxide1-hydroxy-2(1h)-pyridinone2(1H)-Pyridinone, 1-hydroxy-Hydroxyl-2-pyridoneN-hydroxy-2-pyridoneN-Hydroxyl-2-pyridone1-hydroxy-2(1H)-pyridone

Show more names

HOPO2-HYDROXYPYRIDINE N-OXIDEHPNO1-oxide1-hydroxypyridin-2-one2-Hydorxy Pyridine-N-Oxide2-HYDROXYPYRIDINE N-OXIDE 98%

EINECS 212-506-0NSC-406972YO3915897SDTXSID702316222-Pyridinol, N-oxideEINECS 236-100-8NSC 406972AI3-60199

Database identifiers

CAS: 13161-30-3、1320-69-0、822-89-9
PubChem CID: 69975
DTXSID: DTXSID70231622
ChEMBL: CHEMBL3898657、CHEMBL81398
UNII: YO3915897S
EC Number: 212-506-0、236-100-8
Nikkaji: J195.073H、J31.363G

Properties

Computed structural properties

XLogP: -0.7
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 160

Experimental & physicochemical properties

CosmeticsHair dyeing; Foam boosting

LogP-0.59

Physicochemical properties

Melting point: 147 · 147-152 °C
Boiling point: 387.7 · 387.7±15.0 °C(Predicted)
Density: 1.111 · 1.111
vapor pressure: 0.223 Pa · 0.223Pa at 25℃
refractive index: 1.388 · 1.388
Flash point: 100 °C · 100 °C
storage temp.: 2 · Inert atmosphere,2-8°C
solubility: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly), Water (Slightly)
form: Solid
pka: 1 · pK1:-0.62;pK2:5.97(0) (25°C)
color: Off-White to Light Yellow
Water Solubility: 331 g/L · 331g/L
BRN: 1422545 · 1422545
InChI: 1S/C5H5NO2/c7-5-3-1-2-4-6(5)8/h1-4,7H
InChIKey: JVHZMYAXZUIZKS-UHFFFAOYSA-N
SMILES: Oc1cccc[n+]1[O-]
LogP: -1.07 at · -1.07 at 25℃
CAS DataBase Reference: 13161 · 13161-30-3(CAS DataBase Reference)
FDA UNII: 3915897 S · YO3915897S
NIST Chemistry Reference: 2 · 2-Pyridinol-1-oxide(13161-30-3)
UNSPSC Code: 12352005 · 12352005
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-40
Safety Statements: 26 · 26-36-22
WGK Germany: 3 · 3
HS Code: 29333990 · 29333990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for 23% (23 of 100) of reports.

Warning

H315 (77%): 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 100 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

Hazard information

Regulatory Information · 3 items

Status: Active Update: 25-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/20236

Status: Active Update: 29-08-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26617

2-Pyridinol, 1-oxide: 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 Categories · 2 items

Acute Tox. 4 (97.1%)

Skin Irrit. 2 (77%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29333990
risk_code: 36/37/38-40
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26-36-22
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
REACH Registrations: Active
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Uses & manufacturing

Use ClassificationCosmetics -> Hair dyeing; Foam boosting

Applications · 2 items

Uses2-Pyridinol 1-oxide can be used: To fabricate gold electrodes for the electrochemical determination of europium using cyclic voltammetry. To prepare polymeric nickel (II) complex of 2-hydroxypyridine-N-oxide. In the synthesis of 1-methoxypyrid-4-one in the presence of sodium methoxide and methyl toluene-9-sulphonate.

General Description2-Pyridinol 1-oxide (HOPO) is a peptide coupling agent used as a subsititue for HOBt. It can form stable chelate complexes with transition metal ions.