Basic information
- CAS
38931-41-8- Standard SMILES
NC(=O)OCCC1=C(N2CC2)C(=O)C(Br)=C(N2CC2)C1=O- InChIKey
YYSNCOVRWLBFEW-UHFFFAOYSA-N- Molecular formula
- C13H14BrN3O4
- Average molar mass
- 356.17 g/mol
- Monoisotopic mass
- 355.01677
Names & identifiers
- Preferred name
- TW 50
- IUPAC
- 2-[2,5-bis(aziridin-1-yl)-4-bromo-3,6-dioxocyclohexa-1,4-dien-1-yl]ethyl carbamate
Names & synonyms
Tw 5038931-41-8DTXSID201922192,5-Cyclohexadiene-1,4-dione, 2-(2-((aminocarbonyl)oxy)ethyl)-3,6-bis(1-aziridinyl)-5-bromo-RefChem:386803DTXCID80114710TW502-[2,5-bis(aziridin-1-yl)-4-bromo-3,6-dioxocyclohexa-1,4-dien-1-yl]ethyl carbamateCHEMBL163381SCHEMBL29808413
Database identifiers
- CAS
38931-41-8- PubChem CID
- 148296
- DTXSID
DTXSID20192219- ChEMBL
CHEMBL163381- Nikkaji
- J454.872H
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 92.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 603
Experimental & physicochemical properties
LogP0.68
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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