2-[4-[(2E)-2-[[(1E)-2-[4-(carboxymethyloxy)-2,3-dichloro-phenyl]-1-[5-(4-chlorophenyl)dithiol-3-ylidene]-2-oxo-ethyl]disulfanyl]-2-[5-(4-chlorophenyl)dithiol-3-ylidene]acetyl]-2,3-dichloro-phenoxy]acetic acid
Basic information
- CAS
6714-29-0- Standard SMILES
O=C(O)COc1ccc(C(=O)/C(SS/C(C(=O)c2ccc(OCC(=O)O)c(Cl)c2Cl)=C2\C=C(c3ccc(Cl)cc3)SS2)=C2/C=C(c3ccc(Cl)cc3)SS2)c(Cl)c1Cl- InChIKey
OGLOLQNWUAEDFC-RIGUPBQNSA-N- Molecular formula
- C38H20Cl6O8S6
- Average molar mass
- 1,009.7 g/mol
- Monoisotopic mass
- 1,005.761361
Names & identifiers
- Preferred name
- 2-[4-[(2E)-2-[[(1E)-2-[4-(carboxymethyloxy)-2,3-dichloro-phenyl]-1-[5-(4-chlorophenyl)dithiol-3-ylidene]-2-oxo-ethyl]disulfanyl]-2-[5-(4-chlorophenyl)dithiol-3-ylidene]acetyl]-2,3-dichloro-phenoxy]acetic acid
- IUPAC
- 2-[4-[(2E)-2-[[(1E)-2-[4-(carboxymethoxy)-2,3-dichlorophenyl]-1-[5-(4-chlorophenyl)dithiol-3-ylidene]-2-oxoethyl]disulfanyl]-2-[5-(4-chlorophenyl)dithiol-3-ylidene]acetyl]-2,3-dichlorophenoxy]acetic acid
- English name
- 2,3-dihydro-1H-imidazo[1,2-b]pyrazole
- Molecular formula
- C5H7N3
- Molecular weight
- 109.13
Names & synonyms
NSC641280CHEMBL2004373NSC-6412802-[4-[(2E)-2-[[(1E)-2-[4-(carboxymethyloxy)-2,3-dichloro-phenyl]-1-[5-(4-chlorophenyl)dithiol-3-ylidene]-2-oxo-ethyl]disulfanyl]-2-[5-(4-chlorophenyl)dithiol-3-ylidene]acetyl]-2,3-dichloro-phenoxy]acetic acidBis[2,3-dichloro-[1-oxo[-5-(4-chlorophenyl)-1,2-dithiol-3-ylidene]-2-ethyl]-4-phenoxyacetic acid] disulfideIMPYNSC511431H,2H,3H-pyrazolo[1,5-a]imidazole2,3-dihydro-1H-imidazo[1,2-b]pyrazole1H-Imidazo[1,2-b]pyrazole,2,3-dihydro-2,3-DIHYDRO-1H-IMIDAZO[1,2-B]PYRAZOLE(WXC09764)
Database identifiers
- CAS
6714-29-0- PubChem CID
- 3000386
- ChEMBL
CHEMBL2004373
Properties
Computed structural properties
- XLogP
- 11.8
- Topological polar surface area
- 279 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 15
- Heavy atoms
- 58
- Formal charge
- 0
- Complexity
- 1,560
Physicochemical properties
- Melting point
- 68.5 °C · 68.5°C
- Boiling point
- 194.6 °C · 194.6°C (rough estimate)
- Density
- 1.1118 · 1.1118 (rough estimate)
- refractive index
- 1.534 · 1.5340 (estimate)
- storage temp.
- 2 · 2-8°C, protect from light
- pka
- 4.52 · 4.52±0.20(Predicted)
- Appearance
- Light yellow to yellow Solid
- FDA UNII
- 6 Z942BKY · MX6Z942BKY
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H335-H315
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H335-H315
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
0 records
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Compound notes
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