Pyridin-3-ol 1-oxide
Basic information
- CAS
6602-28-4- Standard SMILES
[O-][n+]1cccc(O)c1- InChIKey
YMEZKRMAPQIBQH-UHFFFAOYSA-N- Molecular formula
- C5H5NO2
- Average molar mass
- 111.1 g/mol
- Monoisotopic mass
- 111.0320284
Names & identifiers
- Preferred name
- Pyridin-3-ol 1-oxide
- IUPAC
- 1-oxidopyridin-1-ium-3-ol
- English name
- 3-Pyridinol N-oxide
- Molecular formula
- C5H5NO2
- Molecular weight
- 111.1
Names & synonyms
6602-28-43-Hydroxypyridine N-oxide3-Pyridinol N-oxidePyridin-3-ol 1-oxide3-Hydroxypyridine-1-oxide1-Oxopyridin-3-olDTXSID702162375-21-02-00076 (Beilstein Handbook Reference)EINECS 229-545-4NSC 21399BRN 0107683RefChem:177560
Show more names
3-PYRIDINOL 1-OXIDEHydroxypyridineNoxideFurosemide Impurity 743-Hydroxy pyridine-N-acid
DTXCID70138728229-545-4InChI=1/C5H5NO2/c7-5-2-1-3-6(8)4-5/h1-4,73-Hydroxypyridine 1-oxide3-Hydroxypyridine-N-oxide1-oxidopyridin-1-ium-3-ol3-hydroxypyridin-1-ium-1-olate3-PYRIDINOL, 1-OXIDE
Database identifiers
- CAS
6602-28-4- PubChem CID
- 23069
- DTXSID
DTXSID70216237- UNII
- HQ6MAG8CCL
- EC Number
- 229-545-4
- Nikkaji
- J208.584D
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 45.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 76.8
Physicochemical properties
- Melting point
- 190 · 190-192 °C(lit.)
- Boiling point
- 208.19 °C · 208.19°C (rough estimate)
- Density
- 1.3113 · 1.3113 (rough estimate)
- refractive index
- 1.426 · 1.4260 (estimate)
- pka
- 8.07 · 8.07±0.10(Predicted)
- form
- powder to crystal
- color
- White to Yellow to Orange
- InChI
- InChI=1S/C5H5NO2/c7-5-2-1-3-6(8)4-5/h1-4,7H
- InChIKey
- YMEZKRMAPQIBQH-UHFFFAOYSA-N
- SMILES
- C1[N+]([O-])=CC=CC=1O
- CAS DataBase Reference
- 6602 · 6602-28-4(CAS DataBase Reference)
- NIST Chemistry Reference
- 1 · Pyridinium,1,3-dihydroxy-,1-hydroxide,inner salt(6602-28-4)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07,GHS08
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
H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.6%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- UU7719100
- hs_code
- 29333999
- risk_code
- 20/21/22-36/37/38-40
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS08
- hazard_code
- Xn
- safety_code
- 26-27-36/37/39-7/8-36-22
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335-H351
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralCarc. 2Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemistry & industry
Applications
Uses3-Hydroxypyridine N-oxide was used to study the substrate specificity of dimethyl sulfoxide reductase, isolated from anaerobically grown Escherichia coli.
General Description3-Hydroxypyridine N-oxide exists in ethanol in the form of free base and in acid medium in the form of conjugate acid.
Upstream & downstream products
Upstream raw materials
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…