Basic information
- CAS
956397-18-5- Standard SMILES
CC(C)(C)c1cc(N)n(-c2ccccc2Cl)n1- InChIKey
AHLRDDKINAAAJO-UHFFFAOYSA-N- Molecular formula
- C13H16ClN3
- Average molar mass
- 249.74 g/mol
- Monoisotopic mass
- 249.10327519
Names & identifiers
- Preferred name
- 3-tert-butyl-1-(2-chlorophenyl)-1H-pyrazol-5-amine
- IUPAC
- 3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-amine
- English name
- 3-tert-Butyl-1-(2-chlorophenyl)-1H-pyrazol-5-amine
- Molecular formula
- C13H16ClN3
- Molecular weight
- 249.74
Names & synonyms
956397-18-53-tert-butyl-1-(2-chlorophenyl)-1H-pyrazol-5-amine3-(tert-Butyl)-1-(2-chlorophenyl)-1H-pyrazol-5-amine5-TERT-BUTYL-2-(2-CHLORO-PHENYL)-2H-PYRAZOL-3-YLAMINEMFCD041150985-TERT-BUTYL-2-(2-CHLOROPHENYL)PYRAZOL-3-AMINESCHEMBL1011502SCHEMBL29397663DTXSID70426854AHLRDDKINAAAJO-UHFFFAOYSA-NAKOS009113762AB19608
Show more names
3-TERTBUTYL-1-(2-CHLORO PHENYL)-1H-PYRAZOLE-5-AMINE1H-Pyrazol-5-amine, 1-(2-chlorophenyl)-3-(1,1-dimethylethyl)-JR-13690, 3-Tert-butyl-1-(2-chlorophenyl)-1H-pyrazol-5-amine, 96%
DB-080318EN300-39845G84542F4603483-tert-Butyl-1-(2-chlorophenyl)-1H-pyrazol-5-amine, AldrichCPR
Database identifiers
- CAS
956397-18-5- PubChem CID
- 7016492
- DTXSID
DTXSID70426854
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 43.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 264
Physicochemical properties
- Boiling point
- 387.2 · 387.2±37.0 °C(Predicted)
- Density
- 1.19 · 1.19±0.1 g/cm3(Predicted)
- form
- solid
- pka
- 3.52 · 3.52±0.10(Predicted)
- InChI
- 1S/C13H16ClN3/c1-13(2,3)11-8-12(15)17(16-11)10-7-5-4-6-9(10)14/h4-8H,15H2,1-3H3
- InChIKey
- AHLRDDKINAAAJO-UHFFFAOYSA-N
- SMILES
- CC(C)(C)c1cc(N)n(n1)-c2ccccc2Cl
- UNSPSC Code
- 12352116 · 12352116
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301
- Precautionary statements
- 301 · P301+P310
- Hazard Codes
- T
- Risk Statements
- 25 · 25
- Safety Statements
- 45 · 45
- RIDADR
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- ridadr
- UN 2811 6.1 / PGIII
- risk_code
- 25
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- safety_code
- 45
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H301
- Hazard Classifications
- Acute Tox. 3 Oral
- Precautionary statements
- P301+P310
Chemistry & industry
Suppliers14 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
烟台盛凯伦生物制品有限公司13356901049 · [email protected]
杰达维（上海）医药科技发展有限公司/J & W PharmLab021-64340559 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
上海药禾平生物医药科技有限公司57540919 13120888836 · [email protected]
上海书亚医药科技有限公司400-685-9117 · [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]
砌块化学科技（上海）有限公司021-20432219 13918097649 · [email protected]
常州探索化学有限公司15295164949 · [email protected]
上海智乾生物科技有限公司[email protected]
Changzhou Exploring Chemical Co., Ltd15295164949 · [email protected]
合肥钼凯医药科技有限公司18130062233 · [email protected]
Nextpeptide Inc+86-0571-81612335 +8613336028439 · [email protected]
Related reactions
8 records
Compound notes
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