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CAS 128349-50-8 AMINO-(3,4-DICHLORO-PHENYL)-ACETIC ACID molecular structure lightbox
CAS RN: 128349-50-8

AMINO-(3,4-DICHLORO-PHENYL)-ACETIC ACID

  • Product code: SSC-035643
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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: 0.25g, 1g, 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 128349-50-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

128349-50-8 / 2-amino-2-(3,4-dichlorophenyl)acetic acid

Standard CAS: 128349-50-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
128349-50-8
Multi CAS
No
Molecular Formula
C8H7Cl2NO2
Molecular Weight
220.050000
Exact Mass
218.985384
SMILES
C1=CC(=C(C=C1C(C(=O)O)N)Cl)Cl
InChI
InChI=1S/C8H7Cl2NO2/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7H,11H2,(H,12,13)
InChIKey
NHRIRGQUPAYPDT-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
51.03
TPSA
63.32

LogP / Solubility

WLOGP
2.08
MLOGP
1.83
XLogP3
-0.4
Consensus LogP
1.17
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.05
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.59

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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