Basic information
- CAS
111038-09-6- Standard SMILES
CCOC(=O)/C(C#N)=C1\CCCN1CC(N)=S- InChIKey
MEMPWKDBMLRADF-CMDGGOBGSA-N- Molecular formula
- C11H15N3O2S
- Average molar mass
- 253.32 g/mol
- Monoisotopic mass
- 253.0884979
Names & identifiers
- Preferred name
- Acetic acid, (1-(2-amino-2-thioxoethyl)-2-pyrrolidinylidene)cyano-, ethyl ester
- IUPAC
- ethyl (2E)-2-[1-(2-amino-2-sulfanylideneethyl)pyrrolidin-2-ylidene]-2-cyanoacetate
- English name
- (Z)-ethyl 2-(1-(2-amino-2-thioxoethyl)pyrrolidin-2-ylidene)-2-cyanoacetate
- Molecular formula
- C11H15N3O2S
- Molecular weight
- 253.32
Names & synonyms
Acetic acid, (1-(2-amino-2-thioxoethyl)-2-pyrrolidinylidene)cyano-, ethyl esterRefChem:1075547BRN 4258626Ethyl (1-(2-amino-2-thioxoethyl)-2-pyrrolidinylidene)cyanoacetate111038-09-6ethyl [1-(2-amino-2-thioxoethyl)-2-pyrrolidinylidene](cyano)acetateMLS000701138CHEMBL1548366HMS2600E08NCGC00247205-01SMR000226437AH-262/34228046
Show more names
ETHYL (1-(2-AMINO-2-THIOXOETHYL)-2-PYRROLIDINYLIDENE)(CYANO)ACETATE(Z)-ethyl 2-(1-(2-amino-2-thioxoethyl)pyrrolidin-2-ylidene)-2-cyanoacetateAcetic acid, 2-[1-(2-amino-2-thioxoethyl)-2-pyrrolidinylidene]-2-cyano-, ethyl ester
Database identifiers
- CAS
111038-09-6- PubChem CID
- 935233
- ChEMBL
CHEMBL1548366- EC Number
- 143-817-9
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 408
Physicochemical properties
- Melting point
- 153 · 153-155 °C(Solv: ethanol (64-17-5))
- Boiling point
- 412.9 · 412.9±55.0 °C(Predicted)
- Density
- 1.28 · 1.280±0.06 g/cm3(Predicted)
- pka
- 12.98 · 12.98±0.29(Predicted)
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
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P272, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+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. 3 (100%)
Chemistry & industry
Suppliers2 total
Interbioscreen Ltd.[email protected]
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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