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CAS 164726-80-1 4-[(4-Chlorophenyl)phenylmethyl]-1-piperazineethanol dihydrochloride molecular structure lightbox
CAS RN: 164726-80-1

4-[(4-Chlorophenyl)phenylmethyl]-1-piperazineethanol dihydrochloride

  • Product code: SSC-072022
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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 164726-80-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

164726-80-1 / 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanol;dihydrochloride

Standard CAS: 164726-80-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
164726-80-1
Multi CAS
No
Molecular Formula
C19H25Cl3N2O
Molecular Weight
403.800000
Exact Mass
402.103247
SMILES
C1CN(CCN1CCO)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.Cl.Cl
InChI
InChI=1S/C19H23ClN2O.2ClH/c20-18-8-6-17(7-9-18)19(16-4-2-1-3-5-16)22-12-10-21(11-13-22)14-15-23;;/h1-9,19,23H,10-15H2;2*1H
InChIKey
GBVPOZKTNXLKST-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
109.33
TPSA
26.71

LogP / Solubility

WLOGP
3.88
MLOGP
3.44
XLogP3
3.88
Consensus LogP
3.73
Log S (ESOL)
-4.81
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.11
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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