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CAS 774605-67-3 3-[(1,3-DIOXINAN-2-YL)]PROPIONIC ACID molecular structure lightbox
CAS RN: 774605-67-3

3-[(1,3-DIOXINAN-2-YL)]PROPIONIC ACID

  • Product code: SSC-187026
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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 774605-67-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

774605-67-3 / 3-(1,3-dioxan-2-yl)propanoic acid

Standard CAS: 774605-67-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
774605-67-3
Multi CAS
No
Molecular Formula
C7H12O4
Molecular Weight
160.170000
Exact Mass
160.073559
InChI
InChI=1S/C7H12O4/c8-6(9)2-3-7-10-4-1-5-11-7/h7H,1-5H2,(H,8,9)
InChIKey
BWKVHROEJJTCAU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.86
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
37.18
TPSA
55.76

LogP / Solubility

WLOGP
0.61
MLOGP
0.54
XLogP3
0.1
Consensus LogP
0.42
Log S (ESOL)
-1.02
Class (ESOL)
Soluble
Log S (Ali)
-1.32
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.57
Class (SILICOS-IT)
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)
-3.26

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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