Dimethyl Isopropylidenemalonate - CAS 22035-53-6
Catalog: |
BB017308 |
Product Name: |
Dimethyl Isopropylidenemalonate |
CAS: |
22035-53-6 |
Synonyms: |
2-propan-2-ylidenepropanedioic acid dimethyl ester; dimethyl 2-propan-2-ylidenepropanedioate |
IUPAC Name: | dimethyl 2-propan-2-ylidenepropanedioate |
Description: | Dimethyl Isopropylidenemalonate can be prepared to use as inhibitors of indoleamine 2,3-dioxygenase to treat cancer. |
Molecular Weight: | 172.18 |
Molecular Formula: | C8H12O4 |
Canonical SMILES: | CC(=C(C(=O)OC)C(=O)OC)C |
InChI: | InChI=1S/C8H12O4/c1-5(2)6(7(9)11-3)8(10)12-4/h1-4H3 |
InChI Key: | QJASGQYZCPDCJR-UHFFFAOYSA-N |
Boiling Point: | 178.9 °C at 760 mmHg |
Density: | 1.07 g/cm3 |
LogP: | 0.66880 |
GHS Hazard Statement: | H227 (100%): Combustible liquid [Warning Flammable liquids] |
Precautionary Statement: | P210, P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-113149826-A | Preparation process of pelubiprofen | 20210408 |
AU-2016242973-A1 | Inhibitors of indoleamine 2,3-dioxygenase for the treatment of cancer | 20150403 |
AU-2016242978-A1 | Inhibitors of indoleamine 2,3-dioxygenase for the treatment of cancer | 20150403 |
AU-2016243937-A1 | Inhibitors of indoleamine 2,3-dioxygenase for the treatment of cancer | 20150403 |
CA-2981584-A1 | Inhibitors of indoleamine 2,3-dioxygenase for the treatment of cancer | 20150403 |
Complexity: | 205 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 172.07355886 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 172.07355886 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 52.6 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.6 |
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