CAS RN: 1241948-41-3
methyl 2,5-dichloro-3-methylbenzoate
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.20260611 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1241948-41-3
- Purity/Analytical Methods: >99.0%
1241948-41-3 / methyl 2,5-dichloro-3-methylbenzoate
Basic Information
CAS
1241948-41-3
Multi CAS
No
Molecular Formula
C9H8Cl2O2
Molecular Weight
219.060000
Exact Mass
217.990135
SMILES
CC1=CC(=CC(=C1Cl)C(=O)OC)Cl
InChI
InChI=1S/C9H8Cl2O2/c1-5-3-6(10)4-7(8(5)11)9(12)13-2/h3-4H,1-2H3
InChIKey
CZHPAAKIJHBLRH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
52.54
TPSA
26.3
LogP / Solubility
WLOGP
3.09
MLOGP
2.72
XLogP3
3.4
Consensus LogP
3.07
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
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)
-1.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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