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CAS 133261-10-6 ETHYL 3-(TERT-BUTYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXYLATE molecular structure lightbox
CAS RN: 133261-10-6

ETHYL 3-(TERT-BUTYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXYLATE

  • Product code: SSC-039938
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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: 2
  • 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 133261-10-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 1 In Stock Shenzhen Inquiry
0.25g >97% 1 In Stock Shanghai Inquiry
1g >97% 0 Out of Stock Shenzhen Inquiry
5g >97% 0 Out of Stock Shanghai Inquiry

133261-10-6 / ethyl 3-tert-butyl-1-methylpyrazole-5-carboxylate

Standard CAS: 133261-10-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
133261-10-6
Multi CAS
No
Molecular Formula
C11H18N2O2
Molecular Weight
210.270000
Exact Mass
210.136828
SMILES
CCOC(=O)C1=CC(=NN1C)C(C)(C)C
InChI
InChI=1S/C11H18N2O2/c1-6-15-10(14)8-7-9(11(2,3)4)12-13(8)5/h7H,6H2,1-5H3
InChIKey
JCOHRMJIHAFFBC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.64
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
57.86
TPSA
44.12

LogP / Solubility

WLOGP
1.89
MLOGP
1.67
XLogP3
2.5
Consensus LogP
2.02
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.84
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)
-2.66

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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