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CAS 199327-33-8 AMINO-(3,5-DIFLUORO-PHENYL)-ACETIC ACID molecular structure lightbox
CAS RN: 199327-33-8

AMINO-(3,5-DIFLUORO-PHENYL)-ACETIC ACID

  • Product code: SSC-093855
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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 199327-33-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

199327-33-8 / 2-amino-2-(3,5-difluorophenyl)acetic acid

Standard CAS: 199327-33-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
199327-33-8
Multi CAS
No
Molecular Formula
C8H7F2NO2
Molecular Weight
187.140000
Exact Mass
187.044485
SMILES
C1=C(C=C(C=C1F)F)C(C(=O)O)N
InChI
InChI=1S/C8H7F2NO2/c9-5-1-4(2-6(10)3-5)7(11)8(12)13/h1-3,7H,11H2,(H,12,13)
InChIKey
VQMIPXXHDSGKJJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
40.92
TPSA
63.32

LogP / Solubility

WLOGP
1.05
MLOGP
0.92
XLogP3
-1.5
Consensus LogP
0.16
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.99
Class (SILICOS-IT)
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)
-3.12

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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