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CAS 22231-61-4 2-(4-BENZYLOXY-3-METHOXY-PHENYL)-ETHYLAMINE molecular structure lightbox
CAS RN: 22231-61-4

2-(4-BENZYLOXY-3-METHOXY-PHENYL)-ETHYLAMINE

  • Product code: SSC-107049
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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 22231-61-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

22231-61-4 / 2-(3-methoxy-4-phenylmethoxyphenyl)ethanamine

Standard CAS: 22231-61-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22231-61-4
Multi CAS
No
Molecular Formula
C16H19NO2
Molecular Weight
257.330000
Exact Mass
257.141579
SMILES
COC1=C(C=CC(=C1)CCN)OCC2=CC=CC=C2
InChI
InChI=1S/C16H19NO2/c1-18-16-11-13(9-10-17)7-8-15(16)19-12-14-5-3-2-4-6-14/h2-8,11H,9-10,12,17H2,1H3
InChIKey
GLMWLELOJCRYRI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
76.53
TPSA
44.48

LogP / Solubility

WLOGP
2.78
MLOGP
2.45
XLogP3
2.4
Consensus LogP
2.54
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.36
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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