CAS RN: 76784-95-7
(1α,2α,4α)-1,2,4-Cyclohexanetricarboxylic Acid
- Product code: SSC-186195
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: ≥98%
- 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 | ≥98% | 0 Out of Stock | Hong Kong | Inquiry |
76784-95-7 / (1R,2S,4S)-cyclohexane-1,2,4-tricarboxylic acid
Basic Information
CAS
76784-95-7
Multi CAS
Yes
Molecular Formula
C9H12O6
Molecular Weight
216.190000
Exact Mass
216.063388
InChI
InChI=1S/C9H12O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h4-6H,1-3H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5+,6-/m0/s1
InChIKey
WTNDADANUZETTI-JKUQZMGJSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
47.23
TPSA
111.9
LogP / Solubility
WLOGP
0.27
MLOGP
0.24
XLogP3
-0.3
Consensus LogP
0.07
Log S (ESOL)
-1.15
Class (ESOL)
Soluble
Log S (Ali)
-1.53
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.65
Class (SILICOS-IT)
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)
-3.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
