![CAS 671776-91-3 5-[1,3]Dioxolan-2-yl-pyridine-2-carbonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/671776-91-3.gif)
CAS RN: 671776-91-3
5-[1,3]Dioxolan-2-yl-pyridine-2-carbonitrile
- Product code: SSC-176809
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: ＞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 |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
671776-91-3 / 5-(1,3-dioxolan-2-yl)pyridine-2-carbonitrile
Basic Information
CAS
671776-91-3
Multi CAS
No
Molecular Formula
C9H8N2O2
Molecular Weight
176.170000
Exact Mass
176.058578
InChI
InChI=1S/C9H8N2O2/c10-5-8-2-1-7(6-11-8)9-12-3-4-13-9/h1-2,6,9H,3-4H2
InChIKey
SGUMGUMHXGRKPX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
43.6
TPSA
55.14
LogP / Solubility
WLOGP
1
MLOGP
0.88
XLogP3
0.3
Consensus LogP
0.73
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.75
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)
-3.09
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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