Basic information
- CAS
848591-86-6- Standard SMILES
O=C1NC(=O)C2CN(Cc3ccccc3)CC12- InChIKey
COFHBZBIKPEYNP-UHFFFAOYSA-N- Molecular formula
- C13H14N2O2
- Average molar mass
- 230.26 g/mol
- Monoisotopic mass
- 230.10552769
Names & identifiers
- Preferred name
- 5-Benzyl-octahydropyrrolo(3,4-c)pyrrole-1,3-dione
- IUPAC
- 5-benzyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
- English name
- 5-Benzyl-tetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione
- Molecular formula
- C13H14N2O2
- Molecular weight
- 230.26
Names & synonyms
5-benzyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione5-Benzyl-octahydropyrrolo(3,4-c)pyrrole-1,3-dioneRefChem:532587696-489-9848591-86-65-benzyltetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione5-Benzyl-tetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dioneMFCD090257745-Benzyl-tetrahydro-pyrrolo[3,4-c]pyrrole-1,3-dione5-benzyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione1211595-66-2SCHEMBL583636
Show more names
5-benzyltetrahydropyridinebenzo[3，4-c]pyridine-1，3（2H，3a-H）-dionetetrahydro-5-(phenylmethyl)-pyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione
DTXSID70404319COFHBZBIKPEYNP-UHFFFAOYSA-NYIB59186AKOS015839189Pyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione, tetrahydro-5-(phenylmethyl)-HG-0008DB-368269CS-0127611
Database identifiers
- CAS
848591-86-6- PubChem CID
- 4564902
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 49.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 314
Physicochemical properties
- Boiling point
- 416.3 · 416.3±38.0 °C(Predicted)
- Density
- 1.269 · 1.269±0.06 g/cm3(Predicted)
- pka
- 11.37 · 11.37±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332
- Precautionary statements
- 271 · P271-P260
- 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
- P271-P260
Chemistry & industry
Suppliers31 total
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海华恩医药科技有限公司+86-13681955282 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
淮安嘉目生物科技有限公司0517-83187139 18205232085 · [email protected]
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
湖北恒化科技有限公司18064208139 · [email protected]
上海灏云化工科技有限公司021-68367562 · [email protected]
上海智存生物科技有限公司 (上海图芃生物科技有限公司）13761914825
上海笛柏生物科技有限公司400-008-9730,021-54359730 400-008-9730 · [email protected]
北京奥秘佳得医药科技有限公司+86-13522808617 · [email protected]
Labnetwork lnc.+86-27-50766799 +86-18062016861 · [email protected]
Chongqing jooe co., ltd+86-15223382610 · [email protected]
上海威芬奇医药科技有限公司13817485796 · [email protected]
上海德轩医药科技有限公司[email protected] · [email protected]
Related reactions
13 records
Compound notes
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