Basic information
- CAS
60875-16-3- Standard SMILES
CC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1- InChIKey
CUGBBQWDGCXWNB-UHFFFAOYSA-N- Molecular formula
- C11H10N2O3
- Average molar mass
- 218.21 g/mol
- Monoisotopic mass
- 218.06914218
Overview
structure given in first source
Names & identifiers
- Preferred name
- 4-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzoic acid
- IUPAC
- 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoic acid
- English name
- 4-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzoic acid
- Molecular formula
- C11H10N2O3
- Molecular weight
- 218.21
Names & synonyms
60875-16-34-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid4-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzoic acidDTXSID8044963DTXCID6024963RefChem:97164262-509-6I29T029IWB4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoic acidBenzoic acid, 4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-MFCD000031354-(3-Methyl-5-oxo-4,5-dihydro-pyrazol-1-yl)-benzoic acid
Show more names
AKOS AUF020162-octyloxolane4-dioxyquioxalineTIMTEC-BB SBB000574Acetomycin (Dysentrycleanser)Acetyl methaquine (carbendazim)1-(4-Carboxyphenyl)-3-methyl-5-pyrazolone.1-(4-CARBOXYLPHENYL)-3-METHYL-5-PYRAZOLONE4-(3-METHYL-5-OXO-4H-PYRAZOL-1-YL)BENZOATE4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoicaci
1-(4-carboxyphenyl)-3-methyl-2-pyrazolin-5-one4-(3-methyl-5-oxo-2-pyrazolinyl)benzoic acidTimTec1_002931Oprea1_867127SCHEMBL643536CHEMBL378534orb1984447HMS1542F05
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 70 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 343
Experimental & physicochemical properties
Collision Cross Section146.2 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID8044963]
Physicochemical properties
- Melting point
- 285 °C · 285 °C (dec.) (lit.)
- Boiling point
- 358.89 °C · 358.89°C (rough estimate)
- Density
- 1.2699 · 1.2699 (rough estimate)
- refractive index
- 1.53 · 1.5300 (estimate)
- storage temp.
- Refrigerator
- solubility
- DMSO (Slightly, Heated), Methanol (Slightly)
- form
- Solid
- pka
- 4.31 · 4.31±0.10(Predicted)
- color
- Pale Yellow to Yellow
- InChI
- 1S/C11H10N2O3/c1-7-6-10(14)13(12-7)9-4-2-8(3-5-9)11(15)16/h2-5H,6H2,1H3,(H,15,16)
- InChIKey
- CUGBBQWDGCXWNB-UHFFFAOYSA-N
Safety & regulation
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
- wgk
- 3
- tsca
- TSCA listed
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-: ACTIVE
Applications
Uses1-(4-Carboxyphenyl)-3-methyl-5-pyrazolone can be used to modulate p300/cbp activity.
General DescriptionThe pharmacological activity of 4-(3-methyl-5-oxo-2-pyrazolin-1-yl)benzoic acid was studied.
Suppliers100 total
Wuhan Godbullraw Chemical Co.,ltd+86-18986288449 · [email protected]
湖北博杰生物科技有限公司0713-2060728 15629612610
湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]
郑州汇聚化工有限公司0371-53399770 18037166334 · [email protected]
Shaanxi Cuikang Pharmaceutical Technology Co., Ltd+86-13119157289 · [email protected]
Sichuan Biosynce Pharmatech Co., Ltd.[email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
Xi'an Tuochao Biotechnology Co., Ltd+86-02988764766 +86-18092957403 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
Related reactions
21 records
Compound notes
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