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CAS 26271-44-3 1,3-Dioxane-5-carboxylicacid,5-methyl-(9CI) molecular structure lightbox
CAS RN: 26271-44-3

1,3-Dioxane-5-carboxylicacid,5-methyl-(9CI)

  • Product code: SSC-123588
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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, 0.25g, 1g, 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 26271-44-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

26271-44-3 / 5-methyl-1,3-dioxane-5-carboxylic acid

Standard CAS: 26271-44-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
26271-44-3
Multi CAS
No
Molecular Formula
C6H10O4
Molecular Weight
146.140000
Exact Mass
146.057909
SMILES
CC1(COCOC1)C(=O)O
InChI
InChI=1S/C6H10O4/c1-6(5(7)8)2-9-4-10-3-6/h2-4H2,1H3,(H,7,8)
InChIKey
UCOODYJIUVFCNZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
32.51
TPSA
55.76

LogP / Solubility

WLOGP
0.08
MLOGP
0.07
XLogP3
-0.3
Consensus LogP
-0.05
Log S (ESOL)
-0.73
Class (ESOL)
Very soluble
Log S (Ali)
-0.82
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.8
Class (SILICOS-IT)
Very 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)
-3.55

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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