CAS RN: 89639-43-0
3-chlorocyclobutane-1,1-dicarboxylic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250516 | 1g | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS89639-43-0
- Purity/Analytical Methods: >99.0%
89639-43-0 / 3-chlorocyclobutane-1,1-dicarboxylic acid
Basic Information
CAS
89639-43-0
Multi CAS
No
Molecular Formula
C6H7CLO4
Molecular Weight
178.570000
Exact Mass
178.003286
InChI
InChI=1S/C6H7ClO4/c7-3-1-6(2-3,4(8)9)5(10)11/h3H,1-2H2,(H,8,9)(H,10,11)
InChIKey
CUTCKBJFLZZDDX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
36.58
TPSA
74.6
LogP / Solubility
WLOGP
0.54
MLOGP
0.48
XLogP3
0.5
Consensus LogP
0.51
Log S (ESOL)
-1.16
Class (ESOL)
Soluble
Log S (Ali)
-1.42
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.51
Class (SILICOS-IT)
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)
-3.42
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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