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Ozagrel methyl ester

CAT: 0804-HY-W004645-02Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W004645-02Size:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Ozagrel methyl ester is a drug impurity.
CAS Number
866157-50-8
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Drug Intermediate
Related Pathways
Others
Field of Research
Others
Purity
99.89
Smiles
O=C(OC)/C=C/C1=CC=C(CN2C=CN=C2)C=C1
Molecular Formula
C14H14N2O2
Molecular Weight
242.27
Precautions
H302, H315, H319, H335
Shipping Conditions
Room Temperature
Storage Conditions
Store at room temperature 3 years
Scientific Category
Reference compound2
Clinical Information
No Development Reported

Chemical Information

Ozagrel methyl ester
CAS Number866157-50-8
PubChem CID13045374
IUPAC Namemethyl (E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoate
Molecular FormulaC14H14N2O2
Molecular Weight242.27
XLogP1.9
Topological Polar Surface Area44.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count18
Formal Charge0
Complexity296
SMILES
COC(=O)/C=C/C1=CC=C(C=C1)CN2C=CN=C2
InChI
InChI=1S/C14H14N2O2/c1-18-14(17)7-6-12-2-4-13(5-3-12)10-16-9-8-15-11-16/h2-9,11H,10H2,1H3/b7-6+
InChIKey
FTLRFDGBBQSQMJ-VOTSOKGWSA-N
Chemical Structure
2D Structure
2D structure of Ozagrel methyl ester
CAS: 866157-50-8
CID: 13045374
Formula: C14H14N2O2
MW: 242.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight242.27
XLogP31.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass242.105527694
Monoisotopic Mass242.105527694
Topological Polar Surface Area44.1 Ų
Heavy Atom Count18
Formal Charge0
Complexity296
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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