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CAS 473706-26-2 4-(3-METHOXYPHENYL)TETRAHYDRO-2H-PYRAN-4-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 473706-26-2

4-(3-METHOXYPHENYL)TETRAHYDRO-2H-PYRAN-4-CARBOXYLIC ACID

  • Product code: SSC-154279
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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: 0.1g
  • 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 473706-26-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry

473706-26-2 / 4-(3-methoxyphenyl)oxane-4-carboxylic acid

Standard CAS: 473706-26-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
473706-26-2
Multi CAS
Yes
Molecular Formula
C13H16O4
Molecular Weight
236.260000
Exact Mass
236.104859
InChI
InChI=1S/C13H16O4/c1-16-11-4-2-3-10(9-11)13(12(14)15)5-7-17-8-6-13/h2-4,9H,5-8H2,1H3,(H,14,15)
InChIKey
PLSSMXYQFFSRMT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.36
TPSA
55.76

LogP / Solubility

WLOGP
1.83
MLOGP
1.61
XLogP3
1.6
Consensus LogP
1.68
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.07
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)
-2.86

Drug-likeness / Medicinal Chemistry

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

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