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CAS 125743-63-7 4-(4-METHYLPIPERAZIN-1-YLMETHYL)BENZONITRILE molecular structure lightbox
CAS RN: 125743-63-7

4-(4-METHYLPIPERAZIN-1-YLMETHYL)BENZONITRILE

  • Product code: SSC-031005
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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: ＞97%
  • 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 125743-63-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

125743-63-7 / 4-[(4-methylpiperazin-1-yl)methyl]benzonitrile

Standard CAS: 125743-63-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
125743-63-7
Multi CAS
No
Molecular Formula
C13H17N3
Molecular Weight
215.290000
Exact Mass
215.142248
SMILES
CN1CCN(CC1)CC2=CC=C(C=C2)C#N
InChI
InChI=1S/C13H17N3/c1-15-6-8-16(9-7-15)11-13-4-2-12(10-14)3-5-13/h2-5H,6-9,11H2,1H3
InChIKey
IVSYNRMJMLDSIB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
63.93
TPSA
30.27

LogP / Solubility

WLOGP
1.31
MLOGP
1.15
XLogP3
1.3
Consensus LogP
1.25
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.38
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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