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CAS 179250-25-0 TERT-BUTYL 4-(2-CYANOPHENYL)PIPERAZINE-1-CARBOXYLATE molecular structure lightbox
CAS RN: 179250-25-0

TERT-BUTYL 4-(2-CYANOPHENYL)PIPERAZINE-1-CARBOXYLATE

  • Product code: SSC-079866
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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: 5g
  • 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 179250-25-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

179250-25-0 / tert-butyl 4-(2-cyanophenyl)piperazine-1-carboxylate

Standard CAS: 179250-25-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
179250-25-0
Multi CAS
No
Molecular Formula
C16H21N3O2
Molecular Weight
287.360000
Exact Mass
287.163377
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=CC=CC=C2C#N
InChI
InChI=1S/C16H21N3O2/c1-16(2,3)21-15(20)19-10-8-18(9-11-19)14-7-5-4-6-13(14)12-17/h4-7H,8-11H2,1-3H3
InChIKey
OLDBLJCXZXMUEO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
81.18
TPSA
56.57

LogP / Solubility

WLOGP
2.62
MLOGP
2.31
XLogP3
2.4
Consensus LogP
2.44
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
Class (SILICOS-IT)
Poorly 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)
-2.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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