CAS RN: 1256633-29-0
Methyl 3-Chloro-4-(4-Methylpiperazino)benzoate
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.20260610 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: SSC-030581
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: ≥95%
- 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 | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1256633-29-0 / methyl 3-chloro-4-(4-methylpiperazin-1-yl)benzoate
Basic Information
CAS
1256633-29-0
Multi CAS
No
Molecular Formula
C13H17ClN2O2
Molecular Weight
268.740000
Exact Mass
268.097856
SMILES
CN1CCN(CC1)C2=C(C=C(C=C2)C(=O)OC)Cl
InChI
InChI=1S/C13H17ClN2O2/c1-15-5-7-16(8-6-15)12-4-3-10(9-11(12)14)13(17)18-2/h3-4,9H,5-8H2,1-2H3
InChIKey
CCHYJZXLHBLDSG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
72.5
TPSA
32.78
LogP / Solubility
WLOGP
1.88
MLOGP
1.66
XLogP3
2.3
Consensus LogP
1.95
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.21
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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