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CAS 141516-10-1 Benzeneacetic acid, 3,4-dichloro-a-cyano- molecular structure lightbox
CAS RN: 141516-10-1

Benzeneacetic acid, 3,4-dichloro-a-cyano-

  • Product code: SSC-051828
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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 141516-10-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

141516-10-1 / 2-cyano-2-(3,4-dichlorophenyl)acetic acid

Standard CAS: 141516-10-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
141516-10-1
Multi CAS
No
Molecular Formula
C9H5Cl2NO2
Molecular Weight
230.040000
Exact Mass
228.969734
SMILES
C1=CC(=C(C=C1C(C#N)C(=O)O)Cl)Cl
InChI
InChI=1S/C9H5Cl2NO2/c10-7-2-1-5(3-8(7)11)6(4-12)9(13)14/h1-3,6H,(H,13,14)
InChIKey
VQOFJNONRKFLML-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.45
TPSA
61.09

LogP / Solubility

WLOGP
2.69
MLOGP
2.37
XLogP3
2.6
Consensus LogP
2.55
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.62
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)
-2.22

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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