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CAS 46731-94-6 4-(3,4-DIMETHYLPHENOXY)ANILINE molecular structure lightbox
CAS RN: 46731-94-6

4-(3,4-DIMETHYLPHENOXY)ANILINE

  • Product code: SSC-153968
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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 46731-94-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

46731-94-6 / 4-(3,4-dimethylphenoxy)aniline

Standard CAS: 46731-94-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
46731-94-6
Multi CAS
No
Molecular Formula
C14H15NO
Molecular Weight
213.270000
Exact Mass
213.115364
InChI
InChI=1S/C14H15NO/c1-10-3-6-14(9-11(10)2)16-13-7-4-12(15)5-8-13/h3-9H,15H2,1-2H3
InChIKey
UZSYASHQOZQTII-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
66.84
TPSA
35.25

LogP / Solubility

WLOGP
3.68
MLOGP
3.24
XLogP3
4
Consensus LogP
3.64
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.96
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.34
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.41

Drug-likeness / Medicinal Chemistry

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

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