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CAS 6076-14-8 Ethyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate molecular structure lightbox
CAS RN: 6076-14-8

Ethyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate

  • Product code: SSC-169411
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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 6076-14-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

6076-14-8 / ethyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate

Standard CAS: 6076-14-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
6076-14-8
Multi CAS
No
Molecular Formula
BC7H9O2Rn2
Molecular Weight
233.060000
Exact Mass
231.984740
InChI
InChI=1S/C7H9BrN2O2/c1-3-12-7(11)6-5(8)4(2)9-10-6/h3H2,1-2H3,(H,9,10)
InChIKey
GNTNGOQWBKVXKE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
46.98
TPSA
54.98

LogP / Solubility

WLOGP
1.66
MLOGP
1.46
XLogP3
1.9
Consensus LogP
1.67
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.67
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.79
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)
-2.96

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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