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CAS 15826-91-2 ACETANILIDE-2,3,4,5,6-D5 molecular structure lightbox
CAS RN: 15826-91-2

ACETANILIDE-2,3,4,5,6-D5

  • Product code: SSC-066730
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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 15826-91-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

15826-91-2 / N-(2,3,4,5,6-pentadeuteriophenyl)acetamide

Standard CAS: 15826-91-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
15826-91-2
Multi CAS
No
Molecular Formula
C8H9NO
Molecular Weight
140.190000
Exact Mass
140.099798
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])NC(=O)C)[2H])[2H]
InChI
InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)/i2D,3D,4D,5D,6D
InChIKey
FZERHIULMFGESH-VIQYUKPQSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
40.75
TPSA
29.1

LogP / Solubility

WLOGP
1.64
MLOGP
1.44
XLogP3
1.2
Consensus LogP
1.43
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.86
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.02
Class (SILICOS-IT)
Moderately 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)
-2.38

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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