CAS RN: 1219795-28-4
2-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.20250131 | 100mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1219795-28-4
- Purity/Analytical Methods: >99.0%
1219795-28-4 / 2-chloro-3,4,5,6-tetradeuteriobenzoic acid
Basic Information
CAS
1219795-28-4
Multi CAS
No
Molecular Formula
C7H5ClO2
Molecular Weight
160.590000
Exact Mass
160.022914
SMILES
[2H]C1=C(C(=C(C(=C1[2H])C(=O)O)Cl)[2H])[2H]
InChI
InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/i1D,2D,3D,4D
InChIKey
IKCLCGXPQILATA-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
2.1
Consensus LogP
1.98
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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