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CAS 514816-42-3 methyl 4-bromo-1-methyl-1H-pyrazole-5-carboxylate molecular structure lightbox
CAS RN: 514816-42-3

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

  • Product code: SSC-158332
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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, 5g, 10g, 25g
  • 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 514816-42-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry
10g ＞97% 0 Out of Stock Shenzhen Inquiry
25g ＞97% 0 Out of Stock Shenzhen Inquiry

514816-42-3 / methyl 4-bromo-1-methylpyrazole-5-carboxylate

Standard CAS: 514816-42-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
514816-42-3
Multi CAS
No
Molecular Formula
BC6H7O2Rn2
Molecular Weight
219.040000
Exact Mass
217.969090
InChI
InChI=1S/C6H7BrN2O2/c1-9-5(6(10)11-2)4(7)3-8-9/h3H,1-2H3
InChIKey
XOGHZBXSBLBJHQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
42.25
TPSA
44.12

LogP / Solubility

WLOGP
0.97
MLOGP
0.86
XLogP3
1.1
Consensus LogP
0.98
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.06
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.01
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)
-3.37

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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