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 |
20691-52-5 / 4-tert-butylcyclohexane-1-carbaldehyde
Basic Information
CAS
20691-52-5
Multi CAS
No
Molecular Formula
C11H20O
Molecular Weight
168.280000
Exact Mass
168.151415
SMILES
CC(C)(C)C1CCC(CC1)C=O
InChI
InChI=1S/C11H20O/c1-11(2,3)10-6-4-9(8-12)5-7-10/h8-10H,4-7H2,1-3H3
InChIKey
MXGRYXNVQNESIN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.91
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
50.97
TPSA
17.07
LogP / Solubility
WLOGP
3.04
MLOGP
2.67
XLogP3
3.2
Consensus LogP
2.97
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.4
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.59
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
Customers Also Viewed
-
-
-
-
-
6-CHLORO-2-(4-FLUOROPHENYL)IMIDAZO[1,2-A]PYRIDINE
- CAS RN: 2069-47-8
- Product Code: SSC-097431
-
![CAS 2069-47-8 6-CHLORO-2-(4-FLUOROPHENYL)IMIDAZO[1,2-A]PYRIDINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB7288603.gif)
