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CAS 883536-39-8 3-(Oxolan-2-ylMethoxy)benzoic acid molecular structure lightbox
CAS RN: 883536-39-8

3-(Oxolan-2-ylMethoxy)benzoic acid

  • Product code: SSC-198942
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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: 5g
  • 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 883536-39-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

883536-39-8 / 3-(oxolan-2-ylmethoxy)benzoic acid

Standard CAS: 883536-39-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
883536-39-8
Multi CAS
No
Molecular Formula
C12H14O4
Molecular Weight
222.240000
Exact Mass
222.089209
InChI
InChI=1S/C12H14O4/c13-12(14)9-3-1-4-10(7-9)16-8-11-5-2-6-15-11/h1,3-4,7,11H,2,5-6,8H2,(H,13,14)
InChIKey
PTDDXWIOXRBSEF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.87
TPSA
55.76

LogP / Solubility

WLOGP
1.94
MLOGP
1.71
XLogP3
1.8
Consensus LogP
1.82
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.2
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)
-2.7

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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