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CAS 956568-51-7 [[1-(2-CHLOROBENZYL)-4-FORMYL-3-METHYL-1H-PYRAZOL-5-YL]THIO]ACETIC ACID molecular structure lightbox
CAS RN: 956568-51-7

[[1-(2-CHLOROBENZYL)-4-FORMYL-3-METHYL-1H-PYRAZOL-5-YL]THIO]ACETIC ACID

  • Product code: SSC-211206
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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
  • 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 956568-51-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

956568-51-7 / 2-[1-[(2-chlorophenyl)methyl]-4-formyl-3-methylpyrazol-5-yl]sulfanylacetic acid

Standard CAS: 956568-51-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
956568-51-7
Multi CAS
No
Molecular Formula
C14H13CLN2O3S
Molecular Weight
324.800000
Exact Mass
324.033541
InChI
InChI=1S/C14H13ClN2O3S/c1-9-11(7-18)14(21-8-13(19)20)17(16-9)6-10-4-2-3-5-12(10)15/h2-5,7H,6,8H2,1H3,(H,19,20)
InChIKey
AZFBXTZFBLIYCH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
11
Fraction Csp3
0.21
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
81.27
TPSA
72.19

LogP / Solubility

WLOGP
2.88
MLOGP
2.55
XLogP3
2.8
Consensus LogP
2.74
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.88
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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