![CAS 2504915-16-4 1-Piperazinecarboxylic acid, 4-[3-formyl-4-(methoxycarbonyl)phenyl]-, 1,1-dimethylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2504915-16-4.gif)
CAS RN: 2504915-16-4
1-Piperazinecarboxylic acid, 4-[3-formyl-4-(methoxycarbonyl)phenyl]-, 1,1-dimethylethyl ester
- Product code: SSC-120527
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 | Shenzhen | Inquiry |
2504915-16-4 / tert-butyl 4-(3-formyl-4-methoxycarbonylphenyl)piperazine-1-carboxylate
Basic Information
CAS
2504915-16-4
Multi CAS
No
Molecular Formula
C18H24N2O5
Molecular Weight
348.400000
Exact Mass
348.168522
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=CC(=C(C=C2)C(=O)OC)C=O
InChI
InChI=1S/C18H24N2O5/c1-18(2,3)25-17(23)20-9-7-19(8-10-20)14-5-6-15(16(22)24-4)13(11-14)12-21/h5-6,11-12H,7-10H2,1-4H3
InChIKey
SUSQNUJVENODIL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
93.19
TPSA
76.15
LogP / Solubility
WLOGP
2.34
MLOGP
2.08
XLogP3
2
Consensus LogP
2.14
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.23
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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