Basic information
- CAS
28466-21-9- Standard SMILES
Cc1nn(C)c(C)c1N- InChIKey
SSDGMKHZMNTWLS-UHFFFAOYSA-N- Molecular formula
- C6H11N3
- Average molar mass
- 125.17 g/mol
- Monoisotopic mass
- 125.09529735
Overview
1,3,5-Trimethyl-1H-pyrazol-4-amine is a member of pyrazoles.
Names & identifiers
- Preferred name
- 1,3,5-trimethyl-1H-pyrazol-4-amine
- IUPAC
- 1,3,5-trimethylpyrazol-4-amine
- English name
- 4-AMINO-1,3,5-TRIMETHYLPYRAZOLE
- Molecular formula
- C6H11N3
- Molecular weight
- 125.17
Names & synonyms
1,3,5-Trimethyl-1H-pyrazol-4-amineRefChem:412649824-143-028466-21-94-Amino-1,3,5-trimethylpyrazole1,3,5-trimethylpyrazol-4-amine4-Amino-1,3,5-trimethyl-1H-pyrazole1H-Pyrazol-4-amine, 1,3,5-trimethyl-Pyrazole, 4-amino-1,3,5-trimethyl-trimethyl-1H-pyrazol-4-amineMFCD000528831,3,5-trimethyl-1H-pyrazol-4-ylamine
Show more names
AKOS B000505AKOS PAO-02301,3,5-?-1H--4-BUTTPARK 29\06-78TIMTEC-BB SBB006986ART-CHEM-BB B0005051,3,5-Trimethyl-4-pyrazolamine
1,3,5-trimethylpyrazole-4-ylamineBRN 01107391,3,5-trimethyl-1H-pyrazole-4-amineorb3029658SCHEMBL1559796SCHEMBL6968444SCHEMBL28125174MFCD00052
Database identifiers
- CAS
28466-21-9- PubChem CID
- 161603
- DTXSID
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 43.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 104
Physicochemical properties
- Melting point
- 96 °C · 96 °C
- Boiling point
- 236 ℃ · 236℃
- Density
- 1.13 · 1.13
- Flash point
- 97 ℃ · 97℃
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- form
- solid
- pka
- 4.75 · 4.75±0.10(Predicted)
- color
- Brown
- BRN
- 110739 · 110739
- InChI
- InChI=1S/C6H11N3/c1-4-6(7)5(2)9(3)8-4/h7H2,1-3H3
- InChIKey
- SSDGMKHZMNTWLS-UHFFFAOYSA-N
- SMILES
- N1(C)C(C)=C(N)C(C)=N1
- CAS DataBase Reference
- 28466 · 28466-21-9(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- Symbol(GHS)
- 7 · GHS07,GHS08,GHS09
- Signal word
- Danger
- Hazard statements
- 315 · H315-H319-H360-H410
Safety & regulation
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 2 reports by companies from 2 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
- rtecs
- UQ6125100
- hs_code
- 2933199090
- Toxicity
- mouse,LD50,subcutaneous,> 500mg/kg (500mg/kg),Farmaco, Edizione Scientifica. Vol. 25, Pg. 592, 1970.
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS08,GHS09
- hazard_code
- Xi
- Hazard statements
- H315-H319-H360-H410
- Precautionary statements
- P501-P273-P202-P201-P264-P280-P302+P352-P391-P308+P313-P337+P313-P305+P351+P338-P362+P364-P332+P313-P405
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers90 total
上海康恩博医药科技有限公司17510465506 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
ShanghaiFineBiotechCoLtd+8618717800556 18717800556 · [email protected]
上海赫文斯化工有限公司15721252604 17321035817 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
长沙麓兴生物科技有限公司0731-88827538 15574813303 · [email protected]
Related reactions
38 records
Compound notes
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