Basic information
- CAS
149771-44-8- Standard SMILES
CC(C)(C)OC(=O)N1C2CCC1CNC2- InChIKey
HNINFCBLGHCFOJ-UHFFFAOYSA-N- Molecular formula
- C11H20N2O2
- Average molar mass
- 212.29 g/mol
- Monoisotopic mass
- 212.15247788
Names & identifiers
- Preferred name
- 8-Boc-3,8-diaza-bicyclo(3.2.1)octane
- IUPAC
- tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate
- English name
- 8-Boc-3,8-diaza-bicyclo[3.2.1]octane
- Molecular formula
- C11H20N2O2
- Molecular weight
- 212.29
Names & synonyms
8-Boc-3,8-diaza-bicyclo[3.2.1]octane3,8-Diazabicyclo[3.2.1]octane-8-carboxylic acid, 1,1-dimethylethyl ester8-Boc-3,8-diaza-bicyclo(3.2.1)octane3,8-Diazabicyclo(3.2.1)octane-8-carboxylic acid, 1,1-dimethylethyl esterRefChem:547652815-968-7149771-44-8tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate8-Boc-3,8-diazabicyclo[3.2.1]octaneMFCD17016708C11H20N2O21,1-dimethylethyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate
Show more names
(1R,5S)-tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylatetert-Butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylatelateEOS-621778-BOC-3,8-DIAZA1H-Imidazole-4-carboxaldehyde,4-methyl-
8-t-butoxycarbonyl-3,8-diazabicyclo[3.2.1]octaneSCHEMBL178638orb3144371DTXSID60577768HNINFCBLGHCFOJ-UHFFFAOYSA-N3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid tert-butyl esterMFCD04115137TYD-03712
Database identifiers
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 41.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 248
Physicochemical properties
- Boiling point
- 295.4 · 295.4±15.0 °C(Predicted)
- Density
- 1.076 · 1.076±0.06 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- pka
- 9.53 · 9.53±0.20(Predicted)
- form
- solid
- color
- White to off-white
- InChI
- InChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-8-4-5-9(13)7-12-6-8/h8-9,12H,4-7H2,1-3H3
- InChIKey
- HNINFCBLGHCFOJ-UHFFFAOYSA-N
- SMILES
- C12N(C(OC(C)(C)C)=O)C(CC1)CNC2
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H319
- Precautionary statements
- 305 · P305+P351+P338
- HS Code
- 2933599590 · 2933599590
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 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P317, P302+P352, P304+P317, 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)
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 CategoriesAcute Tox. 4 (50%)
Safety data
- hs_code
- 2933599590
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H319
- Precautionary statements
- P305+P351+P338
Chemistry & industry
Applications
Usestert-Butyl 3,8-Diazabicyclo[3.2.1]octane-8-carboxylate is used in preparation of isoquinolinone derivatives and pharmaceutical compounds thereof for prevention or treatment of poly(ADP-ribose)polymerase-1 (PARP-1)-associated diseases.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Related reactions
66 records
Compound notes
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