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CAS 141801-46-9 ACETANILIDE-D6 molecular structure lightbox
CAS RN: 141801-46-9

ACETANILIDE-D6

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260407 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS141801-46-9
  • Purity/Analytical Methods: >99.0%
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141801-46-9 / N-deuterio-N-(2,3,4,5,6-pentadeuteriophenyl)acetamide

Standard CAS: 141801-46-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
141801-46-9
Multi CAS
No
Molecular Formula
C8H9NO
Molecular Weight
141.200000
Exact Mass
141.106074
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])N([2H])C(=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/hD
InChIKey
FZERHIULMFGESH-TYSUPAQWSA-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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