2-Ethylbenzyl alcohol - CAS 767-90-8
Catalog: |
BB035700 |
Product Name: |
2-Ethylbenzyl alcohol |
CAS: |
767-90-8 |
Synonyms: |
(2-ethylphenyl)methanol |
IUPAC Name: | (2-ethylphenyl)methanol |
Description: | 2-Ethylbenzyl alcohol (CAS# 767-90-8) is a sodium salt of Carboxy Dabrafenib, a metabolite of Dabrafenib (D101000). Dabrafenib is an inhibitor of BRAF V600E used in the treatment metastatic melanoma. |
Molecular Weight: | 136.19 |
Molecular Formula: | C9H12O |
Canonical SMILES: | CCC1=CC=CC=C1CO |
InChI: | InChI=1S/C9H12O/c1-2-8-5-3-4-6-9(8)7-10/h3-6,10H,2,7H2,1H3 |
InChI Key: | SBUIQTMDIOLKAL-UHFFFAOYSA-N |
Boiling Point: | 229 °C (lit.) |
Density: | 1.011 g/mL at 25°C(lit.) |
Appearance: | Colorless liquid |
MDL: | MFCD03093889 |
LogP: | 1.74130 |
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PMID | Publication Date | Title | Journal |
19722601 | 20091006 | Influence of the vesicular bilayer structure on the sorption of ethylbenzyl alcohol | Langmuir : the ACS journal of surfaces and colloids |
17004709 | 20061005 | Using fragment cocktail crystallography to assist inhibitor design of Trypanosoma brucei nucleoside 2-deoxyribosyltransferase | Journal of medicinal chemistry |
Complexity: | 90.7 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 136.088815002 |
Formal Charge: | 0 |
Heavy Atom Count: | 10 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 136.088815002 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 20.2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.8 |
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