CAS RN: 1185320-20-0
2-Bromo-6-(acetyl-d3)-pyridine
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251022 | 1mg / 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINB889872
1185320-20-0 / 1-(6-bromo-2-pyridinyl)-2,2,2-trideuterioethanone
2-Bromo-6-(acetyl-d3)-pyridine | 2-Bromo-6-(acetyl-d3)pyridine | AKOS015944605
Basic Information
CAS
1185320-20-0
Multi CAS
No
Molecular Formula
C7H6BrNO
Molecular Weight
203.050000
Exact Mass
201.982110
SMILES
[2H]C([2H])([2H])C(=O)C1=NC(=CC=C1)Br
InChI
InChI=1S/C7H6BrNO/c1-5(10)6-3-2-4-7(8)9-6/h2-4H,1H3/i1D3
InChIKey
RUJTWTUYVOEEFW-FIBGUPNXSA-N
Synonyms
2-Bromo-6-(acetyl-d3)-pyridine
2-Bromo-6-(acetyl-d3)pyridine
AKOS015944605
CS-17713
F92457
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
41.94
TPSA
29.96
LogP / Solubility
WLOGP
2.05
MLOGP
1.8
XLogP3
1.9
Consensus LogP
1.92
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
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)
-2.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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