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CAS 957509-90-9 2-CHLORO-5-(1H-PYRAZOL-1-YL)BENZOIC ACID molecular structure lightbox
CAS RN: 957509-90-9

2-CHLORO-5-(1H-PYRAZOL-1-YL)BENZOIC ACID

  • Product code: SSC-211423
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 0.1g, 0.25g
  • Available purity: >97%
  • Inventory rows with stock: 1
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 957509-90-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 1 In Stock Shanghai Inquiry
0.1g >97% 0 Out of Stock Beijing Inquiry
0.25g >97% 0 Out of Stock Hong Kong Inquiry

957509-90-9 / 2-chloro-5-pyrazol-1-ylbenzoic acid

Standard CAS: 957509-90-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
957509-90-9
Multi CAS
No
Molecular Formula
C10H7CLN2O2
Molecular Weight
222.630000
Exact Mass
222.019605
InChI
InChI=1S/C10H7ClN2O2/c11-9-3-2-7(6-8(9)10(14)15)13-5-1-4-12-13/h1-6H,(H,14,15)
InChIKey
IJWPYVIFFDSOQM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.53
TPSA
55.12

LogP / Solubility

WLOGP
2.22
MLOGP
1.96
XLogP3
2
Consensus LogP
2.06
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.19
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.5

Drug-likeness / Medicinal Chemistry

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

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