Basic information
- CAS
175205-09-1- Standard SMILES
FC(F)(F)c1cc(-c2nn[nH]n2)cc(C(F)(F)F)c1- InChIKey
KKJFZIQEWZVVIV-UHFFFAOYSA-N- Molecular formula
- C9H4F6N4
- Average molar mass
- 282.15 g/mol
- Monoisotopic mass
- 282.03401512
Names & identifiers
- Preferred name
- 5-(3,5-Bis(trifluoromethyl)phenyl)-2H-tetrazole
- IUPAC
- 5-[3,5-bis(trifluoromethyl)phenyl]-2H-tetrazole
- English name
- 5-[3,5-BIS(TRIFLUOROMETHYL)PHENYL]TETRAZOLE
- Molecular formula
- C9H4F6N4
- Molecular weight
- 282.15
Names & synonyms
175205-09-15-[3,5-bis(trifluoromethyl)phenyl]-2H-tetrazoleDTXSID503473315-(3,5-bis(trifluoromethyl)phenyl)-2H-tetrazoleRefChem:299612DTXCID802984035-[3,5-Bis(trifluoromethyl)phenyl]tetrazoleKG-5485-(3,5-bis(trifluoromethyl)phenyl)-1H-tetrazole2H-Tetrazole, 5-[3,5-bis(trifluoromethyl)phenyl]-5-[3,5-bis(trifluoromethyl)phenyl]-2H-1,2,3,4-tetrazoleMFCD00052524
Show more names
Activator 42KG-548 (KG548)BUTTPARK 1\01-72Activator 42(R) 0.1 MActivator 42?5-[3,5-Bis(trifluoromethyl)phenyl]-1H-tetra5-[3,5-Bis(trifluoromethyl)phenyl]tetrazole97%
5-[3,5-Bis(trifluoromethyl)phenyl]-1H-tetrazole1H-Tetrazole, 5-[3,5-bis(trifluoromethyl)phenyl]-AC19895-[3,5-Bis(trifluoromethyl)phenyl]-2H-tetraazole #Maybridge1_006968YSZCJ001SCHEMBL703841Activator 42(R) 0.3 M
Database identifiers
- CAS
175205-09-1
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 54.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 1
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 295
Physicochemical properties
- Melting point
- 177 · 177-180°C
- Boiling point
- 298.2 · 298.2±50.0 °C(Predicted)
- Density
- 1.569 · 1.569±0.06 g/cm3(Predicted)
- Flash point
- 5 ℃ · 5℃
- storage temp.
- 2 · Sealed in dry,2-8°C
- solubility
- 20 mg/mL, · DMSO: soluble20mg/mL, clear
- pka
- 3.59 · 3.59±0.10(Predicted)
- form
- powder
- color
- white to beige
- InChI
- 1S/C9H4F6N4/c10-8(11,12)5-1-4(7-16-18-19-17-7)2-6(3-5)9(13,14)15/h1-3H,(H,16,17,18,19)
- InChIKey
- KKJFZIQEWZVVIV-UHFFFAOYSA-N
- SMILES
- FC(F)(F)c1cc(cc(c1)c2n[nH]nn2)C(F)(F)F
- CAS DataBase Reference
- 175205 · 175205-09-1(CAS DataBase Reference)
- UNSPSC Code
- 41106305 · 41106305
- NACRES
- 21 · NA.21
- Symbol(GHS)
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
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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 CategoriesAcute Tox. 3 (100%)
Safety data
- wgk
- 3
- ridadr
- UN 2811 6.1 / PGIII
- risk_code
- 25-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xi,T
- hazard_note
- Irritant
- safety_code
- 26-45
- Storage Class
- 3 - Flammable liquids
- Hazard statements
- H225-H302+H312+H332-H315-H319
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 2Skin Irrit. 2
- Precautionary statements
- P210-P280-P301+P312-P303+P361+P353-P304+P340+P312-P305+P351+P338
Chemistry & industry
Applications
UsesKG-548 is an ARNT/TACC3 disruptor and a HIF-1α inhibitor. KG-548 directly interferes with ARNT/TACC3 complex formation by competing with TACC3 for binding to the ARNT PAS-B domain. ARNT is the aryl hydrocarbon receptor nuclear translocator, also known as HIF-β[1][2].
Suppliers37 total
韶远科技(上海)有限公司4000665055 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
上海瀚麟生物科技有限公司183-0212-4410 18302124410 · [email protected]
Aladdin Scientific[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
Allfluoro Pharmaceutical Company Limited+86-400-0216110 +86-15958047586 · [email protected]
河南利恩化工产品有限公司0371-63357898 15378766539 · [email protected]
Aceschem Inc.+1-817863-6948 +1-（817）863-6948 · [email protected]
上海健超生物科技有限公司150-2103-5486 18017383231 · [email protected]
台州南峰药物研究所[email protected] 13127117265 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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