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CAS 1219798-53-4 N-(4-HYDROXYPHENYL-2,3,5,6-D4)ACETAMIDE-2,2,2-D3 molecular structure lightbox
CAS RN: 1219798-53-4

N-(4-HYDROXYPHENYL-2,3,5,6-D4)ACETAMIDE-2,2,2-D3

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250511 10mg In stock Inquiry
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  • Product code: starshine_CAS1219798-53-4
  • Purity/Analytical Methods: >99.0%
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1219798-53-4 / 2,2,2-trideuterio-N-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)acetamide

Standard CAS: 1219798-53-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1219798-53-4
Multi CAS
No
Molecular Formula
C8H9NO2
Molecular Weight
158.210000
Exact Mass
158.107266
SMILES
[2H]C1=C(C(=C(C(=C1NC(=O)C([2H])([2H])[2H])[2H])[2H])O)[2H]
InChI
InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)/i1D3,2D,3D,4D,5D
InChIKey
RZVAJINKPMORJF-AAYPNNLASA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
42.41
TPSA
49.33

LogP / Solubility

WLOGP
1.35
MLOGP
1.18
XLogP3
0.5
Consensus LogP
1.01
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-1.77
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.88
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)
-2.68

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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