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CAS 276875-21-9 1-(3′,4′-DIFLUOROPHENYL)ETHYLAMINE molecular structure lightbox
CAS RN: 276875-21-9

1-(3′,4′-DIFLUOROPHENYL)ETHYLAMINE

  • Product code: SSC-127913
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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: 5g
  • 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 276875-21-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

276875-21-9 / 1-(3,4-difluorophenyl)ethanamine

Standard CAS: 276875-21-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
276875-21-9
Multi CAS
No
Molecular Formula
C8H9F2N
Molecular Weight
157.160000
Exact Mass
157.070306
SMILES
CC(C1=CC(=C(C=C1)F)F)N
InChI
InChI=1S/C8H9F2N/c1-5(11)6-2-3-7(9)8(10)4-6/h2-5H,11H2,1H3
InChIKey
AESHLRAPTJZOJL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
38.96
TPSA
26.02

LogP / Solubility

WLOGP
1.98
MLOGP
1.74
XLogP3
1.4
Consensus LogP
1.71
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.28
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.45
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)
-2.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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