3(2H)-Pyridazinone
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Basic information
- CAS
504-30-3- Standard SMILES
O=c1cccn[nH]1- InChIKey
AAILEWXSEQLMNI-UHFFFAOYSA-N- Molecular formula
- C4H4N2O
- Average molar mass
- 96.09 g/mol
- Monoisotopic mass
- 96.03236276
Names & identifiers
- Preferred name
- 3(2H)-Pyridazinone
- IUPAC
- 1H-pyridazin-6-one
- English name
- 3(2H)-Pyridazinone
- Molecular formula
- C4H4N2O
- Molecular weight
- 96.09
Names & synonyms
3(2H)-Pyridazinone504-30-3Pyridazin-3(2H)-one3-Pyridazinone6-PyridazinonePyridazine, 3-hydroxy-DTXSID90198440NSC 21411RefChem:90545DTXCID20120931628-659-5AAILEWXSEQLMNI-UHFFFAOYSA-N
Show more names
3-azineonePyridazine-3-ol3-hydropyridazine
2H-Pyridazin-3-onepyridazin-3-ol3-Hydroxypyridazine1H-pyridazin-6-one3-Pyridazinol2,3-dihydropyridazin-3-onePyridazinoneMFCD00099605
Database identifiers
- CAS
504-30-3- PubChem CID
- 68153
- DTXSID
DTXSID90198440- ChEMBL
CHEMBL3228881- UNII
- UZ5DP4K4YQ
- EC Number
- 628-659-5
- Nikkaji
- J100.657F
Properties
Computed structural propertiesFilling in
- XLogP
- -0.7
- Topological polar surface area
- 41.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 137
Physicochemical properties
- Melting point
- 98 · 98-104 °C
- Boiling point
- 101 °C/1.5mmHg · 101°C/1.5mmHg(lit.)
- Density
- 1.478 g/cm3 · 1.478 g/cm3
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 11.47 · 11.47±0.20(Predicted)
- color
- Light Red to Light Brown
- λmax
- 290 nm · 290nm(EtOH)(lit.)
- BRN
- 106974 · 106974
- InChI
- InChI=1S/C4H4N2O/c7-4-2-1-3-5-6-4/h1-3H,(H,6,7)
- InChIKey
- AAILEWXSEQLMNI-UHFFFAOYSA-N
- SMILES
- C1(=O)NN=CC=C1
- CAS DataBase Reference
- 504 · 504-30-3(CAS DataBase Reference)
- FDA UNII
- 5 DP4K4YQ · UZ5DP4K4YQ
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.7%): 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 43 reports by companies from 5 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 InformationCommission Regulation No 844/2012
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.7%)
Regulatory information
Regulatory InformationCommission Regulation No 844/2012
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
Chemistry & industry
Applications
UsesPyridazin-3(2H)-one can be used for anti-inflammatory and analgesic drug discovery.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
127 records
Compound notes
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