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CAS 61564-98-5 5,6-DIHYDRO-[1,4]DIOXINE-2-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 61564-98-5

5,6-DIHYDRO-[1,4]DIOXINE-2-CARBOXYLIC ACID

  • Product code: SSC-170509
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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 61564-98-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

61564-98-5 / 2,3-dihydro-1,4-dioxine-5-carboxylic acid

Standard CAS: 61564-98-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
61564-98-5
Multi CAS
No
Molecular Formula
C5H6O4
Molecular Weight
130.100000
Exact Mass
130.026609
InChI
InChI=1S/C5H6O4/c6-5(7)4-3-8-1-2-9-4/h3H,1-2H2,(H,6,7)
InChIKey
ZZHGJPGNSHXDJV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
27.62
TPSA
55.76

LogP / Solubility

WLOGP
-0.04
MLOGP
-0.04
Consensus LogP
-0.03
Log S (ESOL)
-0.55
Class (ESOL)
Very soluble
Log S (Ali)
-0.6
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.59
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)
-3.54

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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