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CAS 5406-21-3 2-{[(3-CHLOROPHENYL)AMINO]CARBONYL}-BENZOIC ACID molecular structure lightbox
CAS RN: 5406-21-3

2-{[(3-CHLOROPHENYL)AMINO]CARBONYL}-BENZOIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250403 250mg / 1g / 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS5406-21-3
  • Purity/Analytical Methods: >99.0%
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5406-21-3 / 2-[(3-chlorophenyl)carbamoyl]benzoic acid

Standard CAS: 5406-21-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5406-21-3
Multi CAS
Yes
Molecular Formula
C14H10CLNO3
Molecular Weight
275.680000
Exact Mass
275.034921
InChI
InChI=1S/C14H10ClNO3/c15-9-4-3-5-10(8-9)16-13(17)11-6-1-2-7-12(11)14(18)19/h1-8H,(H,16,17)(H,18,19)
InChIKey
XSSZPZGQMKGAKN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
72.81
TPSA
66.4

LogP / Solubility

WLOGP
3.29
MLOGP
2.9
XLogP3
3.3
Consensus LogP
3.16
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.54
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.07

Drug-likeness / Medicinal Chemistry

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

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