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CAS 458-40-2 2-(3-fluoro-4-methoxyphenyl)ethanamine molecular structure lightbox
CAS RN: 458-40-2

2-(3-fluoro-4-methoxyphenyl)ethanamine

  • Product code: SSC-153440
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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 458-40-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

458-40-2 / 2-(3-fluoro-4-methoxyphenyl)ethanamine

Standard CAS: 458-40-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
458-40-2
Multi CAS
No
Molecular Formula
C9FH12NO
Molecular Weight
169.200000
Exact Mass
169.090292
InChI
InChI=1S/C9H12FNO/c1-12-9-3-2-7(4-5-11)6-8(9)10/h2-3,6H,4-5,11H2,1H3
InChIKey
QIVBJMNUDCAJED-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
45.71
TPSA
35.25

LogP / Solubility

WLOGP
1.34
MLOGP
1.17
XLogP3
0.9
Consensus LogP
1.14
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-1.91
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.23
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.8

Drug-likeness / Medicinal Chemistry

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

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