tert-butyl 4-Chloro-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate
Basic information
- CAS
1053657-15-0- Standard SMILES
CC(C)(C)OC(=O)N1Cc2ncnc(Cl)c2C1- InChIKey
WYPZAZKOWIMMSS-UHFFFAOYSA-N- Molecular formula
- C11H14ClN3O2
- Average molar mass
- 255.7 g/mol
- Monoisotopic mass
- 255.0774544
Names & identifiers
- Preferred name
- tert-butyl 4-Chloro-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate
- IUPAC
- tert-butyl 4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
- English name
- 6H-Pyrrolo[3,4-d]pyrimidine-6-carboxylic acid, 4-chloro-5,7-dihydro-, 1,1-dimethylethyl ester
- Molecular formula
- C11H14ClN3O2
- Molecular weight
- 255.7
Names & synonyms
1053657-15-0tert-butyl 4-Chloro-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylatetert-butyl 4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylatetert-butyl 4-chloro-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxylateMFCD082739246-BOC-4-CHLORO-6,7-DIHYDRO-5H-PYRROLO[3,4-D]PYRIMIDINEtert-Butyl4-chloro-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylateTERT-BUTYL 4-CHLORO-5,7-DIHYDRO-6H-PYRROLO[3,4-D]PYRIMIDINE-6-CARBOXYLATEorb3031675SCHEMBL14872982SCHEMBL29710246DTXSID90718824
Show more names
6-Boc-4-chloro-6,7-dihydr...tert-Butyl 4-chloro-5H-pyrrolo[3,4-d]pyrimidine-6(7H)6-Benzyl-4-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine HCltert-butyl 4-chloro-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carb...tert-Butyl 4-chloro-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate6H-Pyrrolo[3,4-d]pyrimidine-6-carboxylic acid, 4-chloro-5,7-dihydro-, 1,1-dimethylethyl ester
WYPZAZKOWIMMSS-UHFFFAOYSA-NDSB65715FL0185AKOS015850467CS-W023008DS-4374PB29503SY097720
Database identifiers
- CAS
1053657-15-0- PubChem CID
- 56924366
- DTXSID
DTXSID90718824- EC Number
- 183-288-1
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 55.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 306
Physicochemical properties
- Boiling point
- 377.6 · 377.6±42.0 °C(Predicted)
- Density
- 1.31 · 1.310±0.06 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- pka
- 0.02 · 0.02±0.20(Predicted)
- Appearance
- White to yellow Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405
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]
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%)
Safety data
- Signal word
- warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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