4-O-Tetrahydropyranyl-4-hydroxyphenylacetonitrile - CAS 19001-09-3
Catalog: |
BB057538 |
Product Name: |
4-O-Tetrahydropyranyl-4-hydroxyphenylacetonitrile |
CAS: |
19001-09-3 |
Synonyms: |
4-[(Tetrahydro-2H-pyran-2-yl)oxy]-benzeneacetonitrile; [p-[(Tetrahydro-2H-pyran-2-yl)oxy]phenyl]-acetonitrile |
IUPAC Name: | 2-[4-(oxan-2-yloxy)phenyl]acetonitrile |
Description: | 4-O-Tetrahydropyranyl-4-hydroxyphenylacetonitrile is used in the preparation of new antibacterial agents. |
Molecular Weight: | 217.26 |
Molecular Formula: | C13H15NO2 |
Canonical SMILES: | C1CCOC(C1)OC2=CC=C(C=C2)CC#N |
InChI: | InChI=1S/C13H15NO2/c14-9-8-11-4-6-12(7-5-11)16-13-3-1-2-10-15-13/h4-7,13H,1-3,8,10H2 |
InChI Key: | IHOOKYJGJVMIBW-UHFFFAOYSA-N |
References: | Nicolaou, K.C. et al., ChemBioChem, 2, 460 (2001). |
Complexity: | 250 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 217.110278721 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 217.110278721 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 42.2Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.4 |
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