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CAS 5444-91-7 1H-Indole,3-[(4-methyl-1-piperazinyl)methyl]- molecular structure lightbox
CAS RN: 5444-91-7

1H-Indole,3-[(4-methyl-1-piperazinyl)methyl]-

  • Product code: SSC-162121
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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 5444-91-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

5444-91-7 / 3-[(4-methylpiperazin-1-yl)methyl]-1H-indole

Standard CAS: 5444-91-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5444-91-7
Multi CAS
Yes
Molecular Formula
C14H19N3
Molecular Weight
229.320000
Exact Mass
229.157898
InChI
InChI=1S/C14H19N3/c1-16-6-8-17(9-7-16)11-12-10-15-14-5-3-2-4-13(12)14/h2-5,10,15H,6-9,11H2,1H3
InChIKey
YLWXBMKGZWALKM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
71.07
TPSA
22.27

LogP / Solubility

WLOGP
1.92
MLOGP
1.69
XLogP3
1.6
Consensus LogP
1.74
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.76

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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