CAS RN: 947673-12-3
1-Piperazinecarboxylic acid, 4-(4-aMinophenyl)-, phenylMethyl ester
- Product code: SSC-209966
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 | Beijing | Inquiry |
947673-12-3 / benzyl 4-(4-aminophenyl)piperazine-1-carboxylate
Basic Information
CAS
947673-12-3
Multi CAS
No
Molecular Formula
C18H21N3O2
Molecular Weight
311.400000
Exact Mass
311.163377
InChI
InChI=1S/C18H21N3O2/c19-16-6-8-17(9-7-16)20-10-12-21(13-11-20)18(22)23-14-15-4-2-1-3-5-15/h1-9H,10-14,19H2
InChIKey
CIJPFUUGSKEJLH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
91.27
TPSA
58.8
LogP / Solubility
WLOGP
2.73
MLOGP
2.41
XLogP3
2.5
Consensus LogP
2.55
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.31
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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