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CAS 106690-33-9 (1,3-BENZODIOXOL-5-YLOXY)ACETIC ACID molecular structure lightbox
CAS RN: 106690-33-9

(1,3-BENZODIOXOL-5-YLOXY)ACETIC ACID

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251231 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: SSC-008230
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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 106690-33-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

106690-33-9 / 2-(1,3-benzodioxol-5-yloxy)acetic acid

(1,3-benzodioxol-5-yloxy)acetic acid | DTXSID60364155 | RefChem:204311

Standard CAS: 106690-33-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
106690-33-9
Multi CAS
No
Molecular Formula
C9H8O5
Molecular Weight
196.160000
Exact Mass
196.037173
SMILES
C1OC2=C(O1)C=C(C=C2)OCC(=O)O
InChI
InChI=1S/C9H8O5/c10-9(11)4-12-6-1-2-7-8(3-6)14-5-13-7/h1-3H,4-5H2,(H,10,11)
InChIKey
OHPMDIAHFMBXQX-UHFFFAOYSA-N
Synonyms
(1,3-benzodioxol-5-yloxy)acetic acid DTXSID60364155 RefChem:204311 DTXCID40315201 2-(Benzo[d][1,3]dioxol-5-yloxy)acetic acid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
45.7
TPSA
64.99

LogP / Solubility

WLOGP
0.88
MLOGP
0.77
XLogP3
1.2
Consensus LogP
0.95
Log S (ESOL)
-1.73
Class (ESOL)
Soluble
Log S (Ali)
-1.8
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.02
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)
-3.29

Drug-likeness / Medicinal Chemistry

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

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