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CAS 946728-82-1 2-(2-CHLOROPHENOXY)-4-METHYLANILINE molecular structure lightbox
CAS RN: 946728-82-1

2-(2-CHLOROPHENOXY)-4-METHYLANILINE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251222 100mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS946728-82-1
  • Purity/Analytical Methods: >99.0%
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946728-82-1 / 2-(2-chlorophenoxy)-4-methylaniline

Standard CAS: 946728-82-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
946728-82-1
Multi CAS
No
Molecular Formula
C13H12CLNO
Molecular Weight
233.690000
Exact Mass
233.060742
InChI
InChI=1S/C13H12ClNO/c1-9-6-7-11(15)13(8-9)16-12-5-3-2-4-10(12)14/h2-8H,15H2,1H3
InChIKey
ZVPXHBGEONWGMV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
67.12
TPSA
35.25

LogP / Solubility

WLOGP
4.02
MLOGP
3.54
XLogP3
3.8
Consensus LogP
3.79
Log S (ESOL)
-4.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.76
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.29

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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