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CAS 50892-23-4 [4-Chloro-6-(2,3-xylidino)-2-pyrimidinylthio]acetic Acid molecular structure lightbox
CAS RN: 50892-23-4

[4-Chloro-6-(2,3-xylidino)-2-pyrimidinylthio]acetic Acid

Product Availability

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8 package records7 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251210 250mg / 1g Confirm by inquiry Shanghai, Shandong Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250517 100mg In stock Shanghai Inquiry
Batchno.20251230 10mg In stock Shanghai, Wuhan Inquiry
Batchno.20250819 1g In stock Chengdu Inquiry
Batchno.20251110 1mg In stock Shanghai, Wuhan Inquiry
Batchno.20250218 250mg In stock Tianjin, Chengdu Inquiry
Batchno.20250608 50mg In stock Shanghai Inquiry
Batchno.20260305 5g Out of stock Inquiry
  • Product code: ICTC1323
  • Purity/Analytical Methods: >99.0%(T)(HPLC)
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50892-23-4 / 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylacetic acid

Standard CAS: 50892-23-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
50892-23-4
Multi CAS
No
Molecular Formula
C14H14CLN3O2S
Molecular Weight
323.800000
Exact Mass
323.049526
InChI
InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKey
SZRPDCCEHVWOJX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.21
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
84.6
TPSA
75.11

LogP / Solubility

WLOGP
3.67
MLOGP
3.24
XLogP3
4.2
Consensus LogP
3.7
Log S (ESOL)
-4.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.41
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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