CAS RN: 1059705-62-2
Methyl 2-Chloro-4-(4-methyl-1-piperazinyl)benzoate
- Product code: SSC-007609
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 1g, 0.25g
- Available purity: ≥95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1059705-62-2 / methyl 2-chloro-4-(4-methylpiperazin-1-yl)benzoate
Methyl 2-chloro-4-(4-methyl-1-piperazinyl)benzoate | MFCD29905649 | methyl 2-chloro-4-(4-methylpiperazin-1-yl)benzoate
Basic Information
CAS
1059705-62-2
Multi CAS
No
Molecular Formula
C13H17ClN2O2
Molecular Weight
268.740000
Exact Mass
268.097856
SMILES
CN1CCN(CC1)C2=CC(=C(C=C2)C(=O)OC)Cl
InChI
InChI=1S/C13H17ClN2O2/c1-15-5-7-16(8-6-15)10-3-4-11(12(14)9-10)13(17)18-2/h3-4,9H,5-8H2,1-2H3
InChIKey
IZOWVEYIEHNRMX-UHFFFAOYSA-N
Synonyms
Methyl 2-chloro-4-(4-methyl-1-piperazinyl)benzoate
MFCD29905649
methyl 2-chloro-4-(4-methylpiperazin-1-yl)benzoate
AC2390
AKOS027460903
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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