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CAS 70608-99-0 1-BENZYL-5-HYDROXY-1H-PYRAZOLE-3-CARBOXYLIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 70608-99-0

1-BENZYL-5-HYDROXY-1H-PYRAZOLE-3-CARBOXYLIC ACID ETHYL ESTER

  • Product code: SSC-180358
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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: 5g
  • 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 70608-99-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

70608-99-0 / ethyl 2-benzyl-3-oxo-1H-pyrazole-5-carboxylate

Standard CAS: 70608-99-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
70608-99-0
Multi CAS
No
Molecular Formula
C13H14N2O3
Molecular Weight
246.260000
Exact Mass
246.100442
InChI
InChI=1S/C13H14N2O3/c1-2-18-13(17)11-8-12(16)15(14-11)9-10-6-4-3-5-7-10/h3-8,14H,2,9H2,1H3
InChIKey
BRGLFFCEZVTZMK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.23
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
66.55
TPSA
64.09

LogP / Solubility

WLOGP
1.4
MLOGP
1.24
XLogP3
1.8
Consensus LogP
1.48
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.23

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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