3D Mol Similar

ufenamate

: Iupac Name：butyl 2-[3-(trifluoromethyl)anilino]benzoate; CAS No.: 67330-25-0; Molecular Weight：337.33623; Modify Date.: 2022-10-30 20:26; Introduction: Butyl flufenamate is a topical, non-steroidal antiinflammatory agent indicatedfor the treatment of acute and chronic eczema; contact, seborrheic, and atopicdermatitis; and herpes zoster. View more+

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1. Names and Identifiers

: 1.1 Name; ufenamate; 1.2 Synonyms; 2-[[3-(Trifluoromethyl)phenyl]amino]benzoic acid butyl ester Benzoic acid, 2-[[3-(trifluoromethyl)phenyl]amino]-, butyl ester Butyl 2-[[3-(Trifluoromethyl)phenyl]amino]benzoate BUTYL FLUFENAMATE Butyl fulfenamate Combec Etofenamate EP Impurity B Fenazol FLUFENAMIC ACID BUTYL ESTER HF 264 HF-264 N-(3-Trifluoromethylphenyl)anthranilic Acid Butyl Ester n-Butyl N-(3-trifluoromethylphenyl)anthranilate ufenamate; View all

1.3 CAS No.: 67330-25-0

1.4 CID: 5632

1.5 EINECS(EC#): 614-050-1

1.6 Molecular Formula: C18H18F3NO2 (isomer)

1.7 Inchi: InChI=1S/C18H18F3NO2/c1-2-3-11-24-17(23)15-9-4-5-10-16(15)22-14-8-6-7-13(12-14)18(19,20)21/h4-10,12,22H,2-3,11H2,1H3

1.8 InChIkey: JDLSRXWHEBFHNC-UHFFFAOYSA-N

1.9 Canonical Smiles: CCCCOC(=O)C1=CC=CC=C1NC2=CC=CC(=C2)C(F)(F)F

1.10 Isomers Smiles: CCCCOC(=O)C1=CC=CC=C1NC2=CC=CC(=C2)C(F)(F)F

2. Properties

2.1 Density: 1.22

2.1 Boiling point: 394.3°C at 760 mmHg

2.1 Refractive index: 1.536

2.1 Flash Point: 192.2°C

2.1 Precise Quality: 337.12900

2.1 PSA: 38.33000

2.1 logP: 5.47890

2.1 Solubility: Insuluble (5.4E-4 g/L) (25 oC),

2.2 Appearance: White to Yellow to Green clear liquid

2.3 Chemical Properties: Light yellow liquid

2.4 pKa: -2.36±0.50(Predicted)

3. Safety and Handling

3.1 Safety Statements: Moderately toxic by ingestion and other routes. An experimental teratogen. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of F− and NOx. See also ESTERS.

3.1 RTECS: DH8511000

3.1 Safety: Moderately toxic by ingestion and other routes. An experimental teratogen. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of F⁻ and NO_x. See also ESTERS.

3.2 Specification: Descriptors Computed from Structure about Butyl Flufenamate(CAS NO.67330-25-0) is:
Canonical SMILES: CCCCOC(=O)C1=CC=CC=C1NC2=CC=CC(=C2)C(F)(F)F
InChI: InChI=1S/C18H18F3NO2/c1-2-3-11-24-17(23)15-9-4-5-10-16(15)22-14-8-6-7-13(12-14)18(19,20)21/h4-10,12,22H,2-3,11H2,1H3
InChIKey: JDLSRXWHEBFHNC-UHFFFAOYSA-N

3.3 Toxicity

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
dog	LD50	intraperitoneal	1500mg/kg (1500mg/kg)	BEHAVIORAL: FOOD INTAKE (ANIMAL) BEHAVIORAL: MUSCLE WEAKNESS GASTROINTESTINAL: NAUSEA OR VOMITING	Oyo Yakuri. Pharmacometrics. Vol. 18, Pg. 845, 1979.
dog	LD50	oral	> 16gm/kg (16000mg/kg)		Oyo Yakuri. Pharmacometrics. Vol. 18, Pg. 845, 1979.
dog	LD50	skin	> 1gm/kg (1000mg/kg)		Oyo Yakuri. Pharmacometrics. Vol. 18, Pg. 845, 1979.
dog	LD50	subcutaneous	9300mg/kg (9300mg/kg)	BEHAVIORAL: FOOD INTAKE (ANIMAL) BEHAVIORAL: MUSCLE WEAKNESS GASTROINTESTINAL: NAUSEA OR VOMITING	Oyo Yakuri. Pharmacometrics. Vol. 18, Pg. 845, 1979.
mouse	LD50	intraperitoneal	4100mg/kg (4100mg/kg)	BEHAVIORAL: ANTIPSYCHOTIC GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" SKIN AND APPENDAGES (SKIN): HAIR: OTHER	Oyo Yakuri. Pharmacometrics. Vol. 18, Pg. 845, 1979.
mouse	LD50	intravenous	610mg/kg (610mg/kg)	BEHAVIORAL: ANTIPSYCHOTIC GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" LUNGS, THORAX, OR RESPIRATION: DYSPNEA	Oyo Yakuri. Pharmacometrics. Vol. 18, Pg. 845, 1979.
mouse	LD50	oral	3100mg/kg (3100mg/kg)	BEHAVIORAL: ANTIPSYCHOTIC GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" SKIN AND APPENDAGES (SKIN): HAIR: OTHER	Oyo Yakuri. Pharmacometrics. Vol. 18, Pg. 845, 1979.
mouse	LD50	skin	> 3gm/kg (3000mg/kg)		Drugs in Japan Vol. -, Pg. 160, 1990.
mouse	LD50	subcutaneous	> 10gm/kg (10000mg/kg)		Drugs in Japan Vol. -, Pg. 160, 1990.
rabbit	LD50	intraperitoneal	11500mg/kg (11500mg/kg)	BEHAVIORAL: ANTIPSYCHOTIC GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"	Oyo Yakuri. Pharmacometrics. Vol. 18, Pg. 845, 1979.
rabbit	LD50	oral	4800mg/kg (4800mg/kg)	BEHAVIORAL: ANTIPSYCHOTIC SKIN AND APPENDAGES (SKIN): HAIR: OTHER GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"	Oyo Yakuri. Pharmacometrics. Vol. 18, Pg. 845, 1979.
rabbit	LD50	skin	> 4gm/kg (4000mg/kg)		Oyo Yakuri. Pharmacometrics. Vol. 18, Pg. 845, 1979.
rabbit	LD50	subcutaneous	> 10gm/kg (10000mg/kg)		Oyo Yakuri. Pharmacometrics. Vol. 18, Pg. 845, 1979.
rat	LD50	intraperitoneal	4550mg/kg (4550mg/kg)	BEHAVIORAL: ANTIPSYCHOTIC GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" SKIN AND APPENDAGES (SKIN): HAIR: OTHER	Oyo Yakuri. Pharmacometrics. Vol. 18, Pg. 845, 1979.
rat	LD50	intravenous	650mg/kg (650mg/kg)	BEHAVIORAL: ANTIPSYCHOTIC LUNGS, THORAX, OR RESPIRATION: DYSPNEA GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"	Oyo Yakuri. Pharmacometrics. Vol. 18, Pg. 845, 1979.
rat	LD50	oral	510mg/kg (510mg/kg)	BEHAVIORAL: ANTIPSYCHOTIC GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" SKIN AND APPENDAGES (SKIN): HAIR: OTHER	Oyo Yakuri. Pharmacometrics. Vol. 18, Pg. 845, 1979.
rat	LD50	skin	> 5gm/kg (5000mg/kg)		Drugs in Japan Vol. -, Pg. 160, 1990.
rat	LD50	subcutaneous	> 5gm/kg (5000mg/kg)		Drugs in Japan Vol. -, Pg. 197, 1995.

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4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. Computational chemical data

Molecular Weight: 337.33623g/mol
Molecular Formula: C₁₈H₁₈F₃NO₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 337.12896330
Monoisotopic Mass: 337.12896330
Complexity: 400
Rotatable Bond Count: 7
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 6
Topological Polar Surface Area: 38.3
Heavy Atom Count: 24
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceB6MYAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwAQAAAADAihmBIyyILABACIAiTSSACCAAAlAgAIiAEAbMgIJnrAtZmGMYhm0AHI6ceYyCCOAAAAQAACAAAAAACAAAQAAAAAAAAAAA==

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