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CAS 111726-43-3 1,3-Benzodioxole, 5-(methoxymethoxy)- molecular structure lightbox
CAS RN: 111726-43-3

1,3-Benzodioxole, 5-(methoxymethoxy)-

  • Product code: SSC-012289
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 111726-43-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

111726-43-3 / 5-(methoxymethoxy)-1,3-benzodioxole

1,3-Benzodioxole, 5-(methoxymethoxy)- | 5-(methoxymethoxy)-1,3-benzodioxole | DTXSID00443357

Standard CAS: 111726-43-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
111726-43-3
Multi CAS
No
Molecular Formula
C9H10O4
Molecular Weight
182.170000
Exact Mass
182.057909
SMILES
COCOC1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C9H10O4/c1-10-5-11-7-2-3-8-9(4-7)13-6-12-8/h2-4H,5-6H2,1H3
InChIKey
GPABMZXQPPGMAV-UHFFFAOYSA-N
Synonyms
1,3-Benzodioxole, 5-(methoxymethoxy)- 5-(methoxymethoxy)-1,3-benzodioxole DTXSID00443357 RefChem:217882 DTXCID00394178

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
45.07
TPSA
36.92

LogP / Solubility

WLOGP
1.4
MLOGP
1.23
XLogP3
1.5
Consensus LogP
1.38
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-2.06
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.36
Class (SILICOS-IT)
Moderately 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)
-2.84

Drug-likeness / Medicinal Chemistry

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

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