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CAS 551952-55-7 N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-aMine hydrochloride molecular structure lightbox
CAS RN: 551952-55-7

N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-aMine hydrochloride

  • Product code: SSC-163020
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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 551952-55-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

551952-55-7 / N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine;hydrochloride

Standard CAS: 551952-55-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
551952-55-7
Multi CAS
No
Molecular Formula
C11H15CL4NO
Molecular Weight
319.000000
Exact Mass
318.987825
InChI
InChI=1S/C11H14Cl3NO.ClH/c1-2-3-15-4-5-16-11-9(13)6-8(12)7-10(11)14;/h6-7,15H,2-5H2,1H3;1H
InChIKey
QIAAOZDVLVWSCN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
77.38
TPSA
21.26

LogP / Solubility

WLOGP
4.45
MLOGP
3.93
XLogP3
4.45
Consensus LogP
4.28
Log S (ESOL)
-4.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.14
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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