CAS RN: 494773-35-2
4-(2-BROMO-PHENYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
- Product code: SSC-155707
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: ≥97%
- 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 | ≥97% | 0 Out of Stock | Beijing | Inquiry |
494773-35-2 / tert-butyl 4-(2-bromophenyl)piperazine-1-carboxylate
Basic Information
CAS
494773-35-2
Multi CAS
No
Molecular Formula
BC15H21O2Rn2
Molecular Weight
341.240000
Exact Mass
340.078640
InChI
InChI=1S/C15H21BrN2O2/c1-15(2,3)20-14(19)18-10-8-17(9-11-18)13-7-5-4-6-12(13)16/h4-7H,8-11H2,1-3H3
InChIKey
QEKMJBDSLYRIKY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
84.16
TPSA
32.78
LogP / Solubility
WLOGP
3.51
MLOGP
3.1
XLogP3
3.4
Consensus LogP
3.34
Log S (ESOL)
-4.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.91
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)
-2.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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