Basic information
- CAS
117573-89-4- Standard SMILES
CC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1=Cc1ccc(N(C)C)cc1- InChIKey
UULQWQZZJJLJPF-UHFFFAOYSA-N- Molecular formula
- C20H19N3O3
- Average molar mass
- 349.4 g/mol
- Monoisotopic mass
- 349.14264147
Names & identifiers
- Preferred name
- (4-(4-(4-Dimethylaminobenzyliden-1-yl)-3-methyl-5-oxo-2-pyrazolin-1-yl)benzoic acid
- IUPAC
- 4-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
- English name
- (4-(4-(4-dimethylaminobenzyliden-1-yl)-3-methyl-5-oxo-2-pyrazolin-1-yl)benzoic acid
- Molecular formula
- C20H19N3O3
- Molecular weight
- 349.38
Names & synonyms
117573-89-44-[4-[[4-(Dimethylamino)phenyl]methylene]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzoic acid4-(4-((4-(Dimethylamino)phenyl)methylene)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzoic acidRefChem:402088EC 410-430-4(4-(4-(4-DIMETHYLAMINOBENZYLIDEN-1-YL)-3-METHYL-5-OXO-2-PYRAZOLIN-1-YL)BENZOIC ACID410-430-4SCHEMBL5706389DTXSID9011161401-(4-Carboxyphenyl)-4-(4-dimethylaminobenzylidene)-3-methyl-2-pyrazolin-5-one4-(4-{[4-(Dimethylamino)phenyl]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoic acidBenzoic acid, 4-[4-[[4-(dimethylamino)phenyl]methylene]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-
Database identifiers
- CAS
117573-89-4- PubChem CID
- 776848
- DTXSID
DTXSID901116140- EC Number
- 410-430-4
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 73.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 610
Physicochemical properties
- Melting point
- 310 °C · >310 °C
- Boiling point
- 569.6 · 569.6±60.0 °C(Predicted)
- Density
- 1.22 · 1.22±0.1 g/cm3(Predicted)
- pka
- 4.26 · 4.26±0.10(Predicted)
- EWG's Food Scores
- 1 · 1
- Hazard statements
- 413 · H413
- Risk Statements
- 53 · 53
- Safety Statements
- 61 · 61
- TSCA
- TSCA listed
- REACH Registrations
- Inactive
Safety & regulation
GHS classification
GHS Classification
H413: May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
H413: May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
Hazard information
Regulatory Information
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Status: Active Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/9203
Hazard Classes and Categories
Hazardous to the aquatic environment (chronic) - category 4
Aquatic Chronic 4
Safety data
- tsca
- TSCA listed
- risk_code
- 53
- safety_code
- 61
- Hazard statements
- H413
- REACH Registrations
- Inactive
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 4-[4-[[4-(dimethylamino)phenyl]methylene]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-: ACTIVE
Suppliers2 total
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
Related reactions
2 records
Compound notes
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