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CAS 439587-16-3 4-CHLORO-3-FLUORO-DL-PHENYLALANINE molecular structure lightbox
CAS RN: 439587-16-3

4-CHLORO-3-FLUORO-DL-PHENYLALANINE

  • Product code: SSC-152016
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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 439587-16-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

439587-16-3 / 2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid

Standard CAS: 439587-16-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
439587-16-3
Multi CAS
Yes
Molecular Formula
C9H9CLFNO2
Molecular Weight
217.620000
Exact Mass
217.030584
InChI
InChI=1S/C9H9ClFNO2/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8H,4,12H2,(H,13,14)
InChIKey
GARTVDUTCAAMSC-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
50.73
TPSA
63.32

LogP / Solubility

WLOGP
1.43
MLOGP
1.26
XLogP3
-1.3
Consensus LogP
0.46
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
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)
-3.03

Drug-likeness / Medicinal Chemistry

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

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