CAS RN: 914349-83-0
METHYL 4-(3-METHYLPIPERAZIN-1-YLMETHYL)BENZOATE
- Product code: SSC-204561
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
914349-83-0 / methyl 4-[(3-methylpiperazin-1-yl)methyl]benzoate
Basic Information
CAS
914349-83-0
Multi CAS
No
Molecular Formula
C14H20N2O2
Molecular Weight
248.320000
Exact Mass
248.152478
InChI
InChI=1S/C14H20N2O2/c1-11-9-16(8-7-15-11)10-12-3-5-13(6-4-12)14(17)18-2/h3-6,11,15H,7-10H2,1-2H3
InChIKey
UMYOUNGBUSQMCP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
70.52
TPSA
41.57
LogP / Solubility
WLOGP
1.27
MLOGP
1.12
XLogP3
1.4
Consensus LogP
1.26
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
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)
-3.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
