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CAS 186790-11-4 tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate molecular structure lightbox
CAS RN: 186790-11-4

tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate

  • Product code: SSC-086818
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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: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 186790-11-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

186790-11-4 / tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate

Standard CAS: 186790-11-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
186790-11-4
Multi CAS
No
Molecular Formula
C15H21ClN2O2
Molecular Weight
296.790000
Exact Mass
296.129156
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=CC(=CC=C2)Cl
InChI
InChI=1S/C15H21ClN2O2/c1-15(2,3)20-14(19)18-9-7-17(8-10-18)13-6-4-5-12(16)11-13/h4-6,11H,7-10H2,1-3H3
InChIKey
UUFLDMFRXUUEPR-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
81.47
TPSA
32.78

LogP / Solubility

WLOGP
3.4
MLOGP
3
XLogP3
3.3
Consensus LogP
3.23
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.53
Class (SILICOS-IT)
Slightly 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)
-2.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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