CAS RN: 2102410-31-9
TERT-BUTYL 4-(3-BROMOPROPYL)PIPERAZINE-1-CARBOXYLATE OXALATE
- Product code: SSC-100033
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
2102410-31-9 / tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate;oxalic acid
Basic Information
CAS
2102410-31-9
Multi CAS
No
Molecular Formula
C14H25BrN2O6
Molecular Weight
397.260000
Exact Mass
396.089600
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)CCCBr.C(=O)(C(=O)O)O
InChI
InChI=1S/C12H23BrN2O2.C2H2O4/c1-12(2,3)17-11(16)15-9-7-14(8-10-15)6-4-5-13;3-1(4)2(5)6/h4-10H2,1-3H3;(H,3,4)(H,5,6)
InChIKey
PGGGRWVFFKHVIY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Fraction Csp3
0.79
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
87.93
TPSA
107.38
LogP / Solubility
WLOGP
1.48
MLOGP
1.33
XLogP3
1.48
Consensus LogP
1.43
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.83
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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