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CAS 294661-02-2 2,5-Dihydroxybenzoic Acid-d3 molecular structure lightbox
CAS RN: 294661-02-2

2,5-Dihydroxybenzoic Acid-d3

  • Product code: SSC-132330
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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 294661-02-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

294661-02-2 / 2,4,5-trideuterio-3,6-dihydroxybenzoic acid

Standard CAS: 294661-02-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
294661-02-2
Multi CAS
Yes
Molecular Formula
C7H6O4
Molecular Weight
157.140000
Exact Mass
157.045439
InChI
InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)/i1D,2D,3D
InChIKey
WXTMDXOMEHJXQO-CBYSEHNBSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
36.73
TPSA
77.76

LogP / Solubility

WLOGP
0.8
MLOGP
0.69
XLogP3
1.6
Consensus LogP
1.03
Log S (ESOL)
-1.63
Class (ESOL)
Soluble
Log S (Ali)
-1.4
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.44
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)
-3.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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