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CAS 61453-48-3 ethyl 5-(hydroxymethyl)-1H-pyrazole-3-carboxylate molecular structure lightbox
CAS RN: 61453-48-3

ethyl 5-(hydroxymethyl)-1H-pyrazole-3-carboxylate

  • Product code: SSC-170343
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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: 0.1g, 0.25g, 1g, 5g
  • Available purity: ≥97%
  • 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 61453-48-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥97% 0 Out of Stock Beijing Inquiry
0.25g ≥97% 0 Out of Stock Shenzhen Inquiry
1g ≥97% 0 Out of Stock Shenzhen Inquiry
5g ≥97% 0 Out of Stock Hong Kong Inquiry

61453-48-3 / ethyl 5-(hydroxymethyl)-1H-pyrazole-3-carboxylate

Standard CAS: 61453-48-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
61453-48-3
Multi CAS
No
Molecular Formula
C7H10N2O3
Molecular Weight
170.170000
Exact Mass
170.069142
InChI
InChI=1S/C7H10N2O3/c1-2-12-7(11)6-3-5(4-10)8-9-6/h3,10H,2,4H2,1H3,(H,8,9)
InChIKey
NRCLMYRLGIMSIX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
40.47
TPSA
75.21

LogP / Solubility

WLOGP
0.08
MLOGP
0.07
XLogP3
-0.1
Consensus LogP
0.02
Log S (ESOL)
-1.05
Class (ESOL)
Soluble
Log S (Ali)
-1.01
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.19
Class (SILICOS-IT)
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)
-3.7

Drug-likeness / Medicinal Chemistry

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

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