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CAS 1052533-42-2 5-CHLORO-2-(4-ETHOXYPHENOXY)ANILINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 1052533-42-2

5-CHLORO-2-(4-ETHOXYPHENOXY)ANILINE HYDROCHLORIDE

  • Product code: SSC-006965
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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 1052533-42-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1052533-42-2 / 5-chloro-2-(4-ethoxyphenoxy)aniline;hydrochloride

5-chloro-2-(4-ethoxyphenoxy)aniline hydrochloride | RefChem:534432 | 999-800-9

Standard CAS: 1052533-42-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1052533-42-2
Multi CAS
No
Molecular Formula
C14H15Cl2NO2
Molecular Weight
300.200000
Exact Mass
299.047984
SMILES
CCOC1=CC=C(C=C1)OC2=C(C=C(C=C2)Cl)N.Cl
InChI
InChI=1S/C14H14ClNO2.ClH/c1-2-17-11-4-6-12(7-5-11)18-14-8-3-10(15)9-13(14)16;/h3-9H,2,16H2,1H3;1H
InChIKey
HXCLIYFJEYDTHC-UHFFFAOYSA-N
Synonyms
5-chloro-2-(4-ethoxyphenoxy)aniline hydrochloride RefChem:534432 999-800-9 MFCD07287161 5-chloro-2-(4-ethoxyphenoxy)aniline;hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
80.8
TPSA
44.48

LogP / Solubility

WLOGP
4.54
MLOGP
4
XLogP3
4.54
Consensus LogP
4.36
Log S (ESOL)
-4.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.86
Class (SILICOS-IT)
Slightly soluble

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
No
Log Kp (skin permeation)
-1.33

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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