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CAS 682804-39-3 3-AMINO-3-(4-BROMO-2-FLUOROPHENYL)PROPANOIC ACID molecular structure lightbox
CAS RN: 682804-39-3

3-AMINO-3-(4-BROMO-2-FLUOROPHENYL)PROPANOIC ACID

  • Product code: SSC-178005
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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 682804-39-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

682804-39-3 / 3-amino-3-(4-bromo-2-fluorophenyl)propanoic acid

Standard CAS: 682804-39-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
682804-39-3
Multi CAS
No
Molecular Formula
BC9H9NO2Rf
Molecular Weight
262.080000
Exact Mass
260.980070
InChI
InChI=1S/C9H9BrFNO2/c10-5-1-2-6(7(11)3-5)8(12)4-9(13)14/h1-3,8H,4,12H2,(H,13,14)
InChIKey
JROKOUWAGJXSBJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
53.28
TPSA
63.32

LogP / Solubility

WLOGP
2.06
MLOGP
1.82
XLogP3
-1.2
Consensus LogP
0.89
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.44
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.85

Drug-likeness / Medicinal Chemistry

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

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