CAS RN: 5299-98-9
(2E,4E)-3-Methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)penta-2,4-dienenitrile
- Product code: SSC-160150
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 | Shenzhen | Inquiry |
5299-98-9 / (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienenitrile
Basic Information
CAS
5299-98-9
Multi CAS
No
Molecular Formula
C15H21N
Molecular Weight
215.330000
Exact Mass
215.167400
InChI
InChI=1S/C15H21N/c1-12(9-11-16)7-8-14-13(2)6-5-10-15(14,3)4/h7-9H,5-6,10H2,1-4H3/b8-7+,12-9+
InChIKey
YOYODHNOTKUUDY-ANKZSMJWSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
68.84
TPSA
23.79
LogP / Solubility
WLOGP
4.54
MLOGP
4
XLogP3
4.6
Consensus LogP
4.38
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.07
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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