Basic information
- CAS
778611-16-8- Standard SMILES
CC(C)(C)c1cc(N)n(-c2ccc(F)cc2)n1- InChIKey
BYZGQEFEOZXWRO-UHFFFAOYSA-N- Molecular formula
- C13H16FN3
- Average molar mass
- 233.28 g/mol
- Monoisotopic mass
- 233.13282569
Names & identifiers
- Preferred name
- 3-tert-butyl-1-(4-fluorophenyl)-1H-pyrazol-5-amine
- IUPAC
- 3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-amine
- English name
- 3-TERT-BUTYL-1-(4-FLUOROPHENYL)-1H-PYRAZOL-5-AMINE
- Molecular formula
- C13H16FN3
- Molecular weight
- 233.28
Names & synonyms
778611-16-83-tert-butyl-1-(4-fluorophenyl)-1H-pyrazol-5-amineDTXSID40366177RefChem:282649DTXCID10317217848-825-23-(tert-Butyl)-1-(4-fluorophenyl)-1H-pyrazol-5-amine5-tert-butyl-2-(4-fluorophenyl)pyrazol-3-amineMFCD041150945-TERT-BUTYL-2-(4-FLUORO-PHENYL)-2H-PYRAZOL-3-YLAMINESCHEMBL274692BYZGQEFEOZXWRO-UHFFFAOYSA-N
Show more names
BUTTPARK 74\09-013-TERT-BUTYL-1-(4-FLUORO PHENYL)-1H-PYRAZOLE-5-AMINE1H-Pyrazol-5-amine, 3-(1,1-dimethylethyl)-1-(4-fluorophenyl)-JR-13716, 3-Tert-butyl-1-(4-fluorophenyl)-1H-pyrazol-5-amine, 97%
AKOS001045820AB19595EN300-37032F79974F351964SR-01000047746SR-01000047746-1Z56948593
Database identifiers
- CAS
778611-16-8- PubChem CID
- 2060573
- DTXSID
DTXSID40366177- EC Number
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 43.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 256
Physicochemical properties
- storage temp.
- 2 · 2-8°C(protect from light)
- form
- solid
- InChI
- 1S/C13H16FN3/c1-13(2,3)11-8-12(15)17(16-11)10-6-4-9(14)5-7-10/h4-8H,15H2,1-3H3
- InChIKey
- BYZGQEFEOZXWRO-UHFFFAOYSA-N
- SMILES
- CC(C)(C)c1cc(N)n(n1)-c2ccc(F)cc2
- UNSPSC Code
- 12352116 · 12352116
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 280 · P280-P305+P351+P338
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
- WGK Germany
- 3 · 3
- Storage Class
- 11 · 11 - Combustible Solids
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, 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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
Safety data
- wgk
- 3
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers14 total
Aladdin Scientific[email protected]
烟台盛凯伦生物制品有限公司13356901049 · [email protected]
上海群燊医药科技有限公司15316975816 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
河北晨药生物科技有限公司13273277291 17611379171 · [email protected]
上海晟铱生物科技有限公司021-58957915 17721108391 · [email protected]
上海药禾平生物医药科技有限公司57540919 13120888836 · [email protected]
上海安米克化学品有限公司微信 17321281695 18019252918 · [email protected]
苏州爱玛特生物科技有限公司0512-56316828 400-867-5858;400-867-5858 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 19370895928 · [email protected]
上海智乾生物科技有限公司
Related reactions
3 records
Compound notes
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