CAS RN: 23819-87-6
5-BROMO-4,6-DIMETHYL-2-OXO-1,2-DIHYDRO-3-PYRIDINECARBONITRILE
- Product code: SSC-116044
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: 25g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 25g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
23819-87-6 / 5-bromo-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
Basic Information
CAS
23819-87-6
Multi CAS
No
Molecular Formula
C8H7BrN2O
Molecular Weight
227.060000
Exact Mass
225.974180
SMILES
CC1=C(C(=O)NC(=C1Br)C)C#N
InChI
InChI=1S/C8H7BrN2O/c1-4-6(3-10)8(12)11-5(2)7(4)9/h1-2H3,(H,11,12)
InChIKey
DFGKQCOFARYQOA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
H-bond acceptors
2
H-bond donors
1
Molar refractivity
48.95
TPSA
56.65
LogP / Solubility
WLOGP
1.63
MLOGP
1.43
XLogP3
0.8
Consensus LogP
1.29
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.49
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)
-2.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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