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CAS 34841-48-0 2-(3-Chloro-4-cyanophenyl)acetic acid molecular structure lightbox
CAS RN: 34841-48-0

2-(3-Chloro-4-cyanophenyl)acetic acid

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250119 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS34841-48-0
  • Purity/Analytical Methods: >99.0%
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34841-48-0 / 2-(3-chloro-4-cyanophenyl)acetic acid

Standard CAS: 34841-48-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
34841-48-0
Multi CAS
Yes
Molecular Formula
C9H6CLNO2
Molecular Weight
195.600000
Exact Mass
195.008706
InChI
InChI=1S/C9H6ClNO2/c10-8-3-6(4-9(12)13)1-2-7(8)5-11/h1-3H,4H2,(H,12,13)
InChIKey
CINFDMVPHNPKFR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
47.51
TPSA
61.09

LogP / Solubility

WLOGP
1.84
MLOGP
1.62
XLogP3
1.7
Consensus LogP
1.72
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.49
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
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)
-2.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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