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CAS 105350-42-3 4-(pyridin-4-ylmethoxy)aniline molecular structure lightbox
CAS RN: 105350-42-3

4-(pyridin-4-ylmethoxy)aniline

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250513 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS105350-42-3
  • Purity/Analytical Methods: >99.0%
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105350-42-3 / 4-(pyridin-4-ylmethoxy)aniline

4-(pyridin-4-ylmethoxy)aniline | Benzenamine, 4-(4-pyridinylmethoxy)- | MFCD04971041

Standard CAS: 105350-42-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
105350-42-3
Multi CAS
No
Molecular Formula
C12H12N2O
Molecular Weight
200.240000
Exact Mass
200.094963
SMILES
C1=CC(=CC=C1N)OCC2=CC=NC=C2
InChI
InChI=1S/C12H12N2O/c13-11-1-3-12(4-2-11)15-9-10-5-7-14-8-6-10/h1-8H,9,13H2
InChIKey
GYLBVAPFPIKDNV-UHFFFAOYSA-N
Synonyms
4-(pyridin-4-ylmethoxy)aniline Benzenamine, 4-(4-pyridinylmethoxy)- MFCD04971041 4-[(Pyridin-4-yl)methoxy]aniline 4-(4-PYRIDYLMETHOXY)ANILINE

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.42
TPSA
48.14

LogP / Solubility

WLOGP
2.24
MLOGP
1.97
XLogP3
1.6
Consensus LogP
1.94
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.18
Class (SILICOS-IT)
Poorly 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)
-2.35

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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