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CAS 898052-17-0 5-(2-METHOXY-PHENYL)-2H-PYRAZOLE-3-CARBOXYLIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 898052-17-0

5-(2-METHOXY-PHENYL)-2H-PYRAZOLE-3-CARBOXYLIC ACID METHYL ESTER

  • Product code: SSC-201877
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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: 1g
  • 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 898052-17-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

898052-17-0 / methyl 3-(2-methoxyphenyl)-1H-pyrazole-5-carboxylate

Standard CAS: 898052-17-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
898052-17-0
Multi CAS
Yes
Molecular Formula
C12H12N2O3
Molecular Weight
232.230000
Exact Mass
232.084792
InChI
InChI=1S/C12H12N2O3/c1-16-11-6-4-3-5-8(11)9-7-10(14-13-9)12(15)17-2/h3-7H,1-2H3,(H,13,14)
InChIKey
OFBUNTJYQCEZJQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
61.92
TPSA
64.21

LogP / Solubility

WLOGP
1.87
MLOGP
1.65
XLogP3
2
Consensus LogP
1.84
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.08
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.81

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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