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CAS 682804-76-8 3-AMINO-4-(4-FLUORO-PHENYL)-BUTYRIC ACID molecular structure lightbox
CAS RN: 682804-76-8

3-AMINO-4-(4-FLUORO-PHENYL)-BUTYRIC ACID

  • Product code: SSC-178009
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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 682804-76-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

682804-76-8 / 3-amino-4-(4-fluorophenyl)butanoic acid

Standard CAS: 682804-76-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
682804-76-8
Multi CAS
No
Molecular Formula
C10FH12NO2
Molecular Weight
197.210000
Exact Mass
197.085207
InChI
InChI=1S/C10H12FNO2/c11-8-3-1-7(2-4-8)5-9(12)6-10(13)14/h1-4,9H,5-6,12H2,(H,13,14)
InChIKey
MWAZHPYPJNEKID-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
50.33
TPSA
63.32

LogP / Solubility

WLOGP
1.17
MLOGP
1.03
XLogP3
-1.4
Consensus LogP
0.27
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-2.02
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
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)
-3.09

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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