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CAS 2089289-04-1 Methyl 2-Fluoro-5-(1-methyl-5-pyrazolyl)benzoate molecular structure lightbox
CAS RN: 2089289-04-1

Methyl 2-Fluoro-5-(1-methyl-5-pyrazolyl)benzoate

  • Product code: SSC-098243
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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: 0.1g, 0.25g, 1g, 5g
  • Available purity: ≥97%
  • Inventory rows with stock: 4
  • 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 2089289-04-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥97% 2 In Stock Beijing Inquiry
0.25g ≥97% 2 In Stock Hong Kong Inquiry
1g ≥97% 2 In Stock Hong Kong Inquiry
5g ≥97% 2 In Stock Shenzhen Inquiry

2089289-04-1 / methyl 2-fluoro-5-(2-methylpyrazol-3-yl)benzoate

Standard CAS: 2089289-04-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2089289-04-1
Multi CAS
No
Molecular Formula
C12H11FN2O2
Molecular Weight
234.230000
Exact Mass
234.080456
SMILES
CN1C(=CC=N1)C2=CC(=C(C=C2)F)C(=O)OC
InChI
InChI=1S/C12H11FN2O2/c1-15-11(5-6-14-15)8-3-4-10(13)9(7-8)12(16)17-2/h3-7H,1-2H3
InChIKey
IAILIHYVUISFPW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
59.94
TPSA
44.12

LogP / Solubility

WLOGP
2.01
MLOGP
1.78
XLogP3
1.8
Consensus LogP
1.86
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.09
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)
-2.72

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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