CAS RN: 5451-55-8
4-tert-Butylcyclohexanecarboxylic Acid (cis- and trans- mixture)
- Product code: SSC-162201
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥97% | 0 Out of Stock | Shanghai | Inquiry |
5451-55-8 / 4-tert-butylcyclohexane-1-carboxylic acid
Basic Information
CAS
5451-55-8
Multi CAS
Yes
Molecular Formula
C11H20O2
Molecular Weight
184.270000
Exact Mass
184.146330
InChI
InChI=1S/C11H20O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h8-9H,4-7H2,1-3H3,(H,12,13)
InChIKey
QVQKEGYITJBHRQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.91
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
52.54
TPSA
37.3
LogP / Solubility
WLOGP
2.92
MLOGP
2.57
XLogP3
3.3
Consensus LogP
2.93
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.18
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)
-1.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
-
4-Butylcyclohexanecarboxylic Acid (cis- and trans- mixture)
- CAS RN: 71101-89-8
- Product Code: SSC-180781
-
-
-
