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Isosafrole

CAT: 0607-A8703-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0607-A8703-25Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
A stiripentol analog, a potent LDH inhibitor.
CAS Number
120-58-1
Product Name Alternative
(E)-6-(prop-1-en-1-yl)benzo[d][1,3]dioxole
Field of Research
Metabolism Dehydrogenase Metabolism
Purity
0.9816
Form
A yellow oil
Solubility
insoluble in H2O; ≥76.4 mg/mL in EtOH; ≥8.8 mg/mL in DMSO
Smiles
C/C=C/C1=CC=C2C(OCO2)=C1
Molecular Formula
C10H10O2
Molecular Weight
162.19
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Isosafrole

Isosafrole is a member of benzodioxoles.

CAS Number120-58-1
PubChem CID637796
IUPAC Name5-[(E)-prop-1-enyl]-1,3-benzodioxole
Molecular FormulaC10H10O2
Molecular Weight162.18
XLogP3.1
Topological Polar Surface Area18.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count12
Formal Charge0
Complexity177
SMILES
C/C=C/C1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3/b3-2+
InChIKey
VHVOLFRBFDOUSH-NSCUHMNNSA-N
Chemical Structure
2D Structure
2D structure of Isosafrole
CAS: 120-58-1
CID: 637796
Formula: C10H10O2
MW: 162.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight162.18
XLogP33.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass162.068079557
Monoisotopic Mass162.068079557
Topological Polar Surface Area18.5 Ų
Heavy Atom Count12
Formal Charge0
Complexity177
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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CatalogName
452742-01Isosafrole discontinued
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