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CAS 1082827-81-3 tert-Butyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate molecular structure lightbox
CAS RN: 1082827-81-3

tert-Butyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate

  • Product code: SSC-009599
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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: ＞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 1082827-81-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1082827-81-3 / tert-butyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate

tert-butyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate | RefChem:892313 | 692-735-4

Standard CAS: 1082827-81-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1082827-81-3
Multi CAS
No
Molecular Formula
C11H18N2O2
Molecular Weight
210.270000
Exact Mass
210.136828
SMILES
CC1=C(C(=NN1)C)CC(=O)OC(C)(C)C
InChI
InChI=1S/C11H18N2O2/c1-7-9(8(2)13-12-7)6-10(14)15-11(3,4)5/h6H2,1-5H3,(H,12,13)
InChIKey
NHPZJVXDBAQQMI-UHFFFAOYSA-N
Synonyms
tert-butyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate RefChem:892313 692-735-4 (3,5-dimethyl-1H-pyrazol-4-yl)-acetic acid tert-butyl ester MFCD14706481

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.64
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.61
TPSA
54.98

LogP / Solubility

WLOGP
1.91
MLOGP
1.68
XLogP3
1.8
Consensus LogP
1.8
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
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)
-2.65

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Flammable Acute Toxic
Signal
Danger
GHS Hazard Statements
H228 (33.3%): Flammable solid [Danger Flammable solids] H300 (33.3%): Fatal if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P210, P240, P241, P264, P270, P280, P301+P316, P321, P330, P370+P378, P405, and P501

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