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CAS 1000406-20-1 2-(4-bromophenyl)-2-(piperazin-1-yl)acetonitrile molecular structure lightbox
CAS RN: 1000406-20-1

2-(4-bromophenyl)-2-(piperazin-1-yl)acetonitrile

  • Product code: SSC-000186
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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: 1g
  • 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 1000406-20-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1000406-20-1 / 2-(4-bromophenyl)-2-piperazin-1-ylacetonitrile

2-(4-bromophenyl)-2-(piperazin-1-yl)acetonitrile | 1000406-20-1 | MFCD09816843

Standard CAS: 1000406-20-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1000406-20-1
Multi CAS
No
Molecular Formula
C12H14BrN3
Molecular Weight
280.160000
Exact Mass
279.037110
SMILES
C1CN(CCN1)C(C#N)C2=CC=C(C=C2)Br
InChI
InChI=1S/C12H14BrN3/c13-11-3-1-10(2-4-11)12(9-14)16-7-5-15-6-8-16/h1-4,12,15H,5-8H2
InChIKey
XVWJNCXBTLEMBD-UHFFFAOYSA-N
Synonyms
2-(4-bromophenyl)-2-(piperazin-1-yl)acetonitrile 1000406-20-1 MFCD09816843 (4-bromophenyl)(piperazin-1-yl)acetonitrile 2-(4-bromophenyl)-2-piperazin-1-ylacetonitrile

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
66.94
TPSA
39.06

LogP / Solubility

WLOGP
1.92
MLOGP
1.7
XLogP3
1.8
Consensus LogP
1.81
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
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)
-3.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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