CAS RN: 733742-86-4
CIS-3-BENZOYLCYCLOHEXANE-1-CARBOXYLIC ACID
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-182838
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 |
733742-86-4 / cis-(1S,3R)-3-benzoylcyclohexane-1-carboxylic acid
Basic Information
CAS
733742-86-4
Multi CAS
Yes
Molecular Formula
C14H16O3
Molecular Weight
232.270000
Exact Mass
232.109944
InChI
InChI=1S/C14H16O3/c15-13(10-5-2-1-3-6-10)11-7-4-8-12(9-11)14(16)17/h1-3,5-6,11-12H,4,7-9H2,(H,16,17)/t11-,12+/m1/s1
InChIKey
LCOMXIQTOGETME-NEPJUHHUSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
63.86
TPSA
54.37
LogP / Solubility
WLOGP
2.76
MLOGP
2.43
XLogP3
2.5
Consensus LogP
2.56
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
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)
-2.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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