CAS RN: 74800-54-7
TRANS-2-(4-CYANOPHENYL)-5-N-BUTYL-1,3-DIOXANE
- Product code: SSC-184254
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: 10g
- 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 |
|---|---|---|---|---|
| 10g | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
74800-54-7 / 4-(5-butyl-1,3-dioxan-2-yl)benzonitrile
Basic Information
CAS
74800-54-7
Multi CAS
Yes
Molecular Formula
C15H19NO2
Molecular Weight
245.320000
Exact Mass
245.141579
InChI
InChI=1S/C15H19NO2/c1-2-3-4-13-10-17-15(18-11-13)14-7-5-12(9-16)6-8-14/h5-8,13,15H,2-4,10-11H2,1H3
InChIKey
ZCZHIMLDHBRGMF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
68.82
TPSA
42.25
LogP / Solubility
WLOGP
3.41
MLOGP
3.01
XLogP3
3.3
Consensus LogP
3.24
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.56
Class (SILICOS-IT)
Slightly 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)
-1.8
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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- CAS RN: 923057-85-6
- Product Code: LINH887247
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