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CAS 80650-45-9 4-(PYRIDIN-3-YLOXY)-PHENYLAMINE molecular structure lightbox
CAS RN: 80650-45-9

4-(PYRIDIN-3-YLOXY)-PHENYLAMINE

  • Product code: SSC-189380
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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 80650-45-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

80650-45-9 / 4-pyridin-3-yloxyaniline

Standard CAS: 80650-45-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
80650-45-9
Multi CAS
No
Molecular Formula
C11H10N2O
Molecular Weight
186.210000
Exact Mass
186.079313
InChI
InChI=1S/C11H10N2O/c12-9-3-5-10(6-4-9)14-11-2-1-7-13-8-11/h1-8H,12H2
InChIKey
ZSLIXJKSPVCNHZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.17
TPSA
48.14

LogP / Solubility

WLOGP
2.46
MLOGP
2.16
XLogP3
1.9
Consensus LogP
2.17
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.15
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.11

Drug-likeness / Medicinal Chemistry

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

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