CAS RN: 85577-25-9
4-CHLOROBENZOIC-D4 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.20260221 | 5mg / 10mg / 25mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS85577-25-9
- Purity/Analytical Methods: >99.0%
85577-25-9 / 4-chloro-2,3,5,6-tetradeuteriobenzoic acid
Basic Information
CAS
85577-25-9
Multi CAS
No
Molecular Formula
C7H5CLO2
Molecular Weight
160.590000
Exact Mass
160.022914
InChI
InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/i1D,2D,3D,4D
InChIKey
XRHGYUZYPHTUJZ-RHQRLBAQSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
38.41
TPSA
37.3
LogP / Solubility
WLOGP
2.04
MLOGP
1.79
XLogP3
2.7
Consensus LogP
2.18
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.49
Class (SILICOS-IT)
Moderately 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)
-2.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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