Basic information
- CAS
479633-63-1- Standard SMILES
Cc1ccc(S(=O)(=O)n2ccc3c(Cl)ncnc32)cc1- InChIKey
BTOJSYRZQZOMOK-UHFFFAOYSA-N- Molecular formula
- C13H10ClN3O2S
- Average molar mass
- 307.76 g/mol
- Monoisotopic mass
- 307.01822524
Names & identifiers
- Preferred name
- 4-Chloro-7-(p-toluenesulfonyl)-7H-pyrrolo[2,3-d]pyrimidine
- IUPAC
- 4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
- English name
- 4-Chloro-7-tosyl-7H-pyrrolo[2,3-d]pyrimidine
- Molecular formula
- C13H10ClN3O2S
- Molecular weight
- 307.76
Names & synonyms
4-Chloro-7-(p-toluenesulfonyl)-7H-pyrrolo[2,3-d]pyrimidine4-Chloro-7-(p-toluenesulfonyl)-7H-pyrrolo(2,3-d)pyrimidineRefChem:521664811-000-24-Chloro-7-tosyl-7H-pyrrolo[2,3-d]pyrimidine479633-63-1MFCD099079394-chloro-7-(4-methylbenzenesulfonyl)-7H-pyrrolo[2,3-d]pyrimidine7H-PYRROLO[2,3-D]PYRIMIDINE, 4-CHLORO-7-[(4-METHYLPHENYL)SULFONYL]-4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidineTofacitinib Impurity 094-CHLORO-7-(P-TOLYLSULFONYL)PYRROLO[2,3-D]PYRIMIDINE
Show more names
Tofacitinib Impurity 204-Chloro-7-(toluene-4-sulfonyl)-7H-pyrrolo[2,3-d]pyrimidineTofacitinib-9Tofacitinib imurityTofatinib Impurity 1Tofatinib Impurity PTofacitinib Impurity RTofacitinib Impurity 53Tofacitinib Impurity 1634-Chloro-7-tosyl-7H-pyrro...
4-Chloro-7-[(4-methylphenyl)sulfonyl]-7H-pyrrolo[2,3-d]pyrimidineTofacitinib Impurity DC3036Chloro-7-tosyl-7H-pyrrolo[2,3-d]pyrimidine4-CHLORO-7-[(4-METHYLBENZENE)SULFONYL]-7H-PYRROLO[2,3-D]PYRIMIDINE4-Chloro-7-[(4-methylphenyl)sulfonyl]-7H-pyrrolo[2,3-d]pyrimidine; 4-Chloro-7-(4-methylphenylsulfonyl)-7H-pyrrolo[2,3-d]pyrimidine; 4-Chloro-7-tosyl-7H-pyrrolo[2,3-d]pyrimidine;Tofacitinib Impurity D4-Chloro-7-(4-methylb
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 73.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 445
Physicochemical properties
- Melting point
- 145 to · 145.0 to 149.0 °C
- Boiling point
- 505.3 · 505.3±60.0 °C(Predicted)
- Density
- 1.49 · 1.49
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), DMSO (Slightly)
- form
- powder to crystal
- pka
- 1.73 · 1.73±0.30(Predicted)
- color
- White to Orange to Green
- InChI
- InChI=1S/C13H10ClN3O2S/c1-9-2-4-10(5-3-9)20(18,19)17-7-6-11-12(14)15-8-16-13(11)17/h2-8H,1H3
- InChIKey
- BTOJSYRZQZOMOK-UHFFFAOYSA-N
- SMILES
- C1=NC(Cl)=C2C=CN(S(C3=CC=C(C)C=C3)(=O)=O)C2=N1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (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 CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 2933599590
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Applications
Uses4-Chloro-7-tosyl-7H-pyrrolo[2,3-d]pyrimidine is a reagent in the synthesis of (+)-tofacitinib, a selective Janus kinase 3 inhibitor (JAK3) and an immunosuppressant drug.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海宇之诚医药科技有限公司13361818591 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
安庆百谊生物科技有限公司0556-5032306 18917961636
江苏弘和药物研发有限公司5108538618 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）
Related reactions
31 records
Compound notes
Loading…