2-(6-Oxo-3-phenyl-1,6-dihydropyridazin-1-yl)acetic acid
Basic information
- CAS
91973-93-2- Standard SMILES
O=C(O)Cn1nc(-c2ccccc2)ccc1=O- InChIKey
LCGVBLNLPUJFQB-UHFFFAOYSA-N- Molecular formula
- C12H10N2O3
- Average molar mass
- 230.22 g/mol
- Monoisotopic mass
- 230.06914219
Names & identifiers
- Preferred name
- 2-(6-Oxo-3-phenyl-1,6-dihydropyridazin-1-yl)acetic acid
- IUPAC
- 2-(6-oxo-3-phenylpyridazin-1-yl)acetic acid
- English name
- (6-Oxo-3-phenylpyridazin-1(6H)-yl)acetic acid
- Molecular formula
- C12H10N2O3
- Molecular weight
- 230.22
Names & synonyms
2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)acetic acidRefChem:459281660-687-391973-93-2(6-oxo-3-phenylpyridazin-1(6H)-yl)acetic acid2-(6-oxo-3-phenylpyridazin-1(6H)-yl)acetic acidMFCD038303412-(6-oxo-3-phenylpyridazin-1-yl)acetic acid1(6H)-pyridazineacetic acid, 6-oxo-3-phenyl-(6-Oxo-3-phenyl-6H-pyridazin-1-yl)-acetic acidSMR000523747ChemDiv2_002948
Show more names
2-(6-oxo-3-phenyl-1-pyridazinyl)acetic acid2-(6-oxo-3-phenyl-pyridazin-1-yl)acetic acid(6-OXO-3-PHENYL-1(6H)-PYRIDAZINYL)ACETIC ACID2-(6-keto-3-phenyl-pyridazin-1-yl)acetic acid2-(6-oxo-3-phenyl-pyridazin-1-yl)ethanoic acid
MLS001212903MLS004820226SCHEMBL5579936CHEMBL1536354DTXSID501333182HMS1377F22HMS2848P04ALBB-015532
Database identifiers
- CAS
91973-93-2- PubChem CID
- 774033
- DTXSID
DTXSID501333182- ChEMBL
CHEMBL1536354- EC Number
- 660-687-3
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 70 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 381
Experimental & physicochemical properties
Solubility30.6 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 227 · 227-228 °C
- Boiling point
- 434.2 · 434.2±47.0 °C(Predicted)
- Density
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- pka
- 3.6 · 3.60±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H332
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501
- HazardClass
- IRRITANT
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 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H302-H312-H332
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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