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CAS 21868-01-9 1-(4-METHOXY-BENZYL)-PIPERAZINE DIHYDROCHLORIDE molecular structure lightbox
CAS RN: 21868-01-9

1-(4-METHOXY-BENZYL)-PIPERAZINE DIHYDROCHLORIDE

  • Product code: SSC-105355
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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 21868-01-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

21868-01-9 / 1-[(4-methoxyphenyl)methyl]piperazine;dihydrochloride

Standard CAS: 21868-01-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21868-01-9
Multi CAS
No
Molecular Formula
C12H20Cl2N2O
Molecular Weight
279.200000
Exact Mass
278.095269
SMILES
COC1=CC=C(C=C1)CN2CCNCC2.Cl.Cl
InChI
InChI=1S/C12H18N2O.2ClH/c1-15-12-4-2-11(3-5-12)10-14-8-6-13-7-9-14;;/h2-5,13H,6-10H2,1H3;2*1H
InChIKey
YMZRLNPZCYJIAH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
75.64
TPSA
24.5

LogP / Solubility

WLOGP
1.94
MLOGP
1.72
XLogP3
1.94
Consensus LogP
1.87
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
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)
-3.04

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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