Basic information
- CAS
391-02-6- Standard SMILES
CCOC(=O)c1c[nH]c2cc(C(F)(F)F)ccc2c1=O- InChIKey
YHUWNMJUAZJACG-UHFFFAOYSA-N- Molecular formula
- C13H10F3NO3
- Average molar mass
- 285.22 g/mol
- Monoisotopic mass
- 285.06127767
Names & identifiers
- Preferred name
- Ethyl 4-hydroxy-7-trifluoromethyl-3-quinolinecarboxylate
- IUPAC
- ethyl 4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylate
- English name
- Ethyl 4-hydroxy-7-(trifluoromethyl)quinoline-3-carboxylate
- Molecular formula
- C13H10F3NO3
- Molecular weight
- 285.22
Names & synonyms
Ethyl 4-hydroxy-7-trifluoromethyl-3-quinolinecarboxylateEINECS 206-871-5DTXSID50192343NSC 96992RefChem:595442DTXCID60114834206-871-5391-02-6ethyl 4-hydroxy-7-(trifluoromethyl)quinoline-3-carboxylateEthyl 4-oxo-7-(trifluoromethyl)-1,4-dihydroquinoline-3-carboxylate71083-04-0ethyl 4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylate
Show more names
BUTTPARK 21\09-47ethyl 4-hydroxy-7-trifluoromethyl-3-quinolinecarb4-Hydroxy-7-(trifluoromethyl)-3-quinolinecarboxylic acid ethyl ester4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylic acid ethyl ester4-keto-7-(trifluoromethyl)-1H-quinoline-3-carboxylic acid ethyl ester3-Quinolinecarboxylic acid, 4-hydroxy-7-(trifluoromethyl)-, ethyl ester
MFCD00006769NSC-969924-Hydroxy-7-trifluoromethylquinoline-3-carboxylic acid ethyl ester3-quinolinecarboxylic acid, 1,4-dihydro-4-oxo-7-(trifluoromethyl)-, ethyl esterNSC96992F534JCV5YKBIDD:GT0531SCHEMBL430575
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 55.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 445
Physicochemical properties
- Melting point
- 300 °C · >300 °C(lit.)
- Boiling point
- 343.5 · 343.5±37.0 °C(Predicted)
- Density
- 1.404 · 1.404±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder
- pka
- 2.11 · 2.11±0.50(Predicted)
- color
- Off-white
- InChI
- 1S/C13H10F3NO3/c1-2-20-12(19)9-6-17-10-5-7(13(14,15)16)3-4-8(10)11(9)18/h3-6H,2H2,1H3,(H,17,18)
- InChIKey
- YHUWNMJUAZJACG-UHFFFAOYSA-N
- SMILES
- CCOC(=O)c1cnc2cc(ccc2c1O)C(F)(F)F
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
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]
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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 2933499090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesEthyl 4-Hydroxy-7-(trifluoromethyl)quinoline-3-carboxylate (CAS# 391-02-6) can be used as a potent antimicrobial agent. It can also be prepared as TRPV1 antagonist for therapy.
General DescriptionEthyl 4-hydroxy-7-trifluoromethyl-3-quinolinecarboxylate, a heterocyclic building block, is a quinoline derivative.These derivatives have antiseptic, antipyretic and antiperiodic action and possess various pharmacological applications.
Upstream & downstream products
Upstream raw materials
Suppliers27 total
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
烟台盛凯伦生物制品有限公司13356901049 · [email protected]
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
上海肯恩化学科技有限公司13120367189;18621755571 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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