1,3-Cycloheptanedione - CAS 1194-18-9
Catalog: |
BB004496 |
Product Name: |
1,3-Cycloheptanedione |
CAS: |
1194-18-9 |
Synonyms: |
cycloheptane-1,3-dione |
IUPAC Name: | cycloheptane-1,3-dione |
Description: | 1,3-Cycloheptanedione (CAS# 1194-18-9) is an intermediate used to prepare pyrrole-indolin-2-ones as aurora kinase inhibitors. |
Molecular Weight: | 126.15 |
Molecular Formula: | C7H10O2 |
Canonical SMILES: | C1CCC(=O)CC(=O)C1 |
InChI: | InChI=1S/C7H10O2/c8-6-3-1-2-4-7(9)5-6/h1-5H2 |
InChI Key: | DBOVMTXPZWVYAQ-UHFFFAOYSA-N |
Boiling Point: | 254 ℃ (lit.) |
Density: | 1.1 g/mL at 25 ℃ (lit.) |
Appearance: | Colorless to yellow liquid powder or crystals |
MDL: | MFCD01863735 |
LogP: | 1.08870 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-113429416-A | Synthesis method of dihydrofuropyrrolone derivative with spirotricyclic framework | 20210630 |
JP-6866957-B1 | Adhesive for skin application, cured product and adhesive tape for skin application | 20201027 |
WO-2021205324-A1 | Curable compositions and methods of using the same | 20200408 |
WO-2021146543-A1 | Inhibitors of glucose-6-phosphate dehydrogenase and uses thereof | 20200115 |
WO-2021127356-A1 | Substituted Bicyclic and Tricyclic Ureas and Amides, Analogues Thereof, and Methods Using Same | 20191220 |
PMID | Publication Date | Title | Journal |
18057744 | 20071201 | Enantioselective intramolecular aldol reaction mediated by a combination of L-amino Acid and Brønsted Acid to construct a bicyclic enedione containing a 7-membered ring | Chemical & pharmaceutical bulletin |
17194090 | 20070105 | Amino acid mediated intramolecular asymmetric aldol reaction to construct a new chiral bicyclic enedione containing a seven-membered ring: remarkable inversion of enantioselectivity compared to the six-membered ring example | The Journal of organic chemistry |
Complexity: | 122 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 126.068079557 |
Formal Charge: | 0 |
Heavy Atom Count: | 9 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 126.068079557 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 34.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.3 |
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