CAS RN: 126570-65-8
2 – Pyridinecarbonitrile, 3 – (dibroMoMethyl)
- Product code: SSC-033627
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
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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
126570-65-8 / 3-(dibromomethyl)pyridine-2-carbonitrile
Basic Information
CAS
126570-65-8
Multi CAS
No
Molecular Formula
C7H4Br2N2
Molecular Weight
275.930000
Exact Mass
275.872070
SMILES
C1=CC(=C(N=C1)C#N)C(Br)Br
InChI
InChI=1S/C7H4Br2N2/c8-7(9)5-2-1-3-11-6(5)4-10/h1-3,7H
InChIKey
KKEWJNRFQAPCSX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
49.55
TPSA
36.68
LogP / Solubility
WLOGP
2.74
MLOGP
2.42
XLogP3
2.4
Consensus LogP
2.52
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.85
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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