CAS RN: 187669-28-9
4-Piperazin-1-yl-benzoic acid tert-butyl ester
- Product code: SSC-087225
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: 1g, 5g, 10g, 0.1g, 0.25g
- Available purity: >95%
- Inventory rows with stock: 5
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | >95% | 5 In Stock | Shenzhen | Inquiry |
| 5g | >95% | 5 In Stock | Shanghai | Inquiry |
| 10g | >95% | 3 In Stock | Beijing | Inquiry |
| 0.1g | >95% | 2 In Stock | Hong Kong | Inquiry |
| 0.25g | >95% | 2 In Stock | Hong Kong | Inquiry |
187669-28-9 / tert-butyl 4-piperazin-1-ylbenzoate
Basic Information
CAS
187669-28-9
Multi CAS
No
Molecular Formula
C15H22N2O2
Molecular Weight
262.350000
Exact Mass
262.168128
SMILES
CC(C)(C)OC(=O)C1=CC=C(C=C1)N2CCNCC2
InChI
InChI=1S/C15H22N2O2/c1-15(2,3)19-14(18)12-4-6-13(7-5-12)17-10-8-16-9-11-17/h4-7,16H,8-11H2,1-3H3
InChIKey
KROXQOZMVCDQGV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
76.69
TPSA
41.57
LogP / Solubility
WLOGP
2.05
MLOGP
1.81
XLogP3
2
Consensus LogP
1.95
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
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)
-2.86
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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