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R 77975

CAT: 0572-TRC-R070125-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-R070125-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
124436-59-5
Hazard Statement
Not a hazardous substance according to GHS.
Smiles
CCOC(=O)c1ccc(OCCC2CCN(CC2)c3ccc(C)nn3)cc1
Molecular Formula
C21 H27 N3 O3
Molecular Weight
369.46
InChI
InChI=1S/C21H27N3O3/c1-3-26-21(25)18-5-7-19(8-6-18)27-15-12-17-10-13-24(14-11-17)20-9-4-16(2)22-23-20/h4-9,17H,3,10-15H2,1-2H3
Additionnal Information
IUPAC name: ethyl 4-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]benzoate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Pirodavir

Pirodavir is an antipicornavirus agent.

CAS Number124436-59-5
PubChem CID71345
IUPAC Nameethyl 4-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]benzoate
Molecular FormulaC21H27N3O3
Molecular Weight369.5
XLogP3.7
Topological Polar Surface Area64.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count27
Formal Charge0
Complexity446
SMILES
CCOC(=O)C1=CC=C(C=C1)OCCC2CCN(CC2)C3=NN=C(C=C3)C
InChI
InChI=1S/C21H27N3O3/c1-3-26-21(25)18-5-7-19(8-6-18)27-15-12-17-10-13-24(14-11-17)20-9-4-16(2)22-23-20/h4-9,17H,3,10-15H2,1-2H3
InChIKey
KCHIOGFOPPOUJC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pirodavir
CAS: 124436-59-5
CID: 71345
Formula: C21H27N3O3
MW: 369.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight369.5
XLogP33.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass369.20524173
Monoisotopic Mass369.20524173
Topological Polar Surface Area64.6 Ų
Heavy Atom Count27
Formal Charge0
Complexity446
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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