Basic information
- CAS
1202864-54-7- Standard SMILES
CC(C)(C)OC(=O)n1cc(Br)c2c(Cl)ncnc21- InChIKey
MLKPVEXAHVARSD-UHFFFAOYSA-N- Molecular formula
- C11H11BrClN3O2
- Average molar mass
- 332.58 g/mol
- Monoisotopic mass
- 330.97231637
Names & identifiers
- Preferred name
- tert-Butyl 5-bromo-4-chloro-7H-pyrrolo(2,3-d)pyrimidine-7-carboxylate
- IUPAC
- tert-butyl 5-bromo-4-chloropyrrolo[2,3-d]pyrimidine-7-carboxylate
- English name
- tert-butyl 5-broMo-4-chloro-7H-pyrrolo[2,3-d]pyriMidine-7-carboxylate
- Molecular formula
- C11H11BrClN3O2
- Molecular weight
- 332.58
Names & synonyms
1202864-54-7tert-Butyl 5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine-7-carboxylateDTXSID30745376tert-Butyl 5-bromo-4-chloro-7H-pyrrolo(2,3-d)pyrimidine-7-carboxylateRefChem:383666DTXCID60696120806-578-8tert-Butyl 5-bromo-4-chloropyrrolo[2,3-d]pyrimidine-7-carboxylateMFCD151448279-Boc-7-bromo-6-chloro-7-deazapurinetert-Butyl5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine-7-carboxylate7-Bromo-6-chloro-7-deazapurine-9-carboxylic acid tert-butyl ester
Show more names
1011557-BOC-5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine7H-Pyrrolo[2,3-d]pyrimidine-7-carboxylic acid, 5-bromo-4-chloro-, 1,1-dimethylethyl ester
AKOS016009055AS-2023DB-372073CS-01202329-Boc-7-bromo-6-chloro-7-deazapurine, 97%G860907-Boc-5-bromo-4-chloropyrrolo[2,3-d]pyrimidineF237972
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 57 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 337
Physicochemical properties
- Melting point
- 88 · 88-92 °C
- Boiling point
- 411.3 · 411.3±55.0 °C(Predicted)
- Density
- 1.65 · 1.65±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 1.62 · 1.62±0.30(Predicted)
- CAS DataBase Reference
- 1202864 · 1202864-54-7
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332
- Precautionary statements
- 280 · P280
- HS Code
- 2933998090 · 2933998090
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, 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%)
Safety data
- hs_code
- 2933998090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302+H312+H332
- Precautionary statements
- P280
Chemistry & industry
Suppliers20 total
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
孟成科技（上海）有限公司400-820-6829 · [email protected]
无锡捷化医药科技有限公司0510-83588313-811 18800520310 · [email protected]
CEG Chemical Science & Technology Co., Ltd.Mobile:13665161512
Labnetwork lnc.+86-27-50766799 +86-18062016861 · [email protected]
江苏艾康生物医药研发有限公司025-66028182 17714375163 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
山东小野化学股份有限公司0539-6362799 20）
合肥钼凯医药科技有限公司18130062233 · [email protected]
无锡东禾医药科技有限公司63313187 15358055255 · [email protected]
Aladdin Scientific[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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