CAS RN: 153329-04-5
3-(1,3-Dioxolan-2-yl)benzonitrile
Product Availability
Choose a grade to view its available package options.
5 package records0 with current stock1 grade group
- Product code: SSC-062814
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 | Hong Kong | Inquiry |
153329-04-5 / 3-(1,3-dioxolan-2-yl)benzonitrile
Basic Information
CAS
153329-04-5
Multi CAS
No
Molecular Formula
C10H9NO2
Molecular Weight
175.180000
Exact Mass
175.063329
SMILES
C1COC(O1)C2=CC=CC(=C2)C#N
InChI
InChI=1S/C10H9NO2/c11-7-8-2-1-3-9(6-8)10-12-4-5-13-10/h1-3,6,10H,4-5H2
InChIKey
BYKDCLKZFBKIBQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
45.8
TPSA
42.25
LogP / Solubility
WLOGP
1.6
MLOGP
1.41
XLogP3
1
Consensus LogP
1.34
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.25
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)
-2.65
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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