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CAS 523-80-8 4,7-DIMETHOXY-5-(2-PROPANYL)-1,3-BENZODIOXOLE molecular structure lightbox
CAS RN: 523-80-8

4,7-DIMETHOXY-5-(2-PROPANYL)-1,3-BENZODIOXOLE

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250725 100mg In stock Inquiry
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  • Product code: starshine_CAS523-80-8
  • Purity/Analytical Methods: >99.0%
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523-80-8 / 4,7-dimethoxy-5-prop-2-enyl-1,3-benzodioxole

Standard CAS: 523-80-8 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
523-80-8
Multi CAS
Yes
Molecular Formula
C12H14O4
Molecular Weight
222.240000
Exact Mass
222.089209
InChI
InChI=1S/C12H14O4/c1-4-5-8-6-9(13-2)11-12(10(8)14-3)16-7-15-11/h4,6H,1,5,7H2,2-3H3
InChIKey
QQRSPHJOOXUALR-UHFFFAOYSA-N

Physical Properties

Melting Point
30 °C
Boiling Point
294.00 to 295.00 °C. @ 760.00 mm Hg
Density
1.124-1.135
Physical Description
Solid Colourless to yellow or light green liquid; Slight parsley like aroma
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
59.57
TPSA
36.92

LogP / Solubility

WLOGP
2.16
MLOGP
1.9
XLogP3
2.7
Consensus LogP
2.25
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.38
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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