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CAS 166954-05-8 1-(2-methylpyridin-4-yl)piperazine dihydrochloride molecular structure lightbox
CAS RN: 166954-05-8

1-(2-methylpyridin-4-yl)piperazine dihydrochloride

  • Product code: SSC-072841
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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 166954-05-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

166954-05-8 / 1-(2-methyl-4-pyridinyl)piperazine;dihydrochloride

Standard CAS: 166954-05-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
166954-05-8
Multi CAS
No
Molecular Formula
C10H17Cl2N3
Molecular Weight
250.170000
Exact Mass
249.079953
SMILES
CC1=NC=CC(=C1)N2CCNCC2.Cl.Cl
InChI
InChI=1S/C10H15N3.2ClH/c1-9-8-10(2-3-12-9)13-6-4-11-5-7-13;;/h2-3,8,11H,4-7H2,1H3;2*1H
InChIKey
QKOMXRMWAZGXPP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
68.55
TPSA
28.16

LogP / Solubility

WLOGP
1.64
MLOGP
1.45
XLogP3
1.64
Consensus LogP
1.58
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.08

Drug-likeness / Medicinal Chemistry

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

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