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CAS 105486-72-4 Ethyl 5-bromo-1-methyl-1H-pyrazole-4-carboxylate molecular structure lightbox
CAS RN: 105486-72-4

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

  • Product code: SSC-007204
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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, 10g, 25g
  • Available purity: >95%
  • Inventory rows with stock: 6
  • 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 105486-72-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 5 In Stock Shanghai Inquiry
0.25g >95% 5 In Stock Shanghai Inquiry
1g >95% 4 In Stock Shanghai Inquiry
5g >95% 4 In Stock Shenzhen Inquiry
10g >95% 3 In Stock Hong Kong Inquiry
25g >95% 3 In Stock Shanghai Inquiry

105486-72-4 / ethyl 5-bromo-1-methylpyrazole-4-carboxylate

ETHYL 5-BROMO-1-METHYL-1H-PYRAZOLE-4-CARBOXYLATE | DTXSID70693302 | RefChem:595700

Standard CAS: 105486-72-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
105486-72-4
Multi CAS
No
Molecular Formula
C7H9BrN2O2
Molecular Weight
233.060000
Exact Mass
231.984740
SMILES
CCOC(=O)C1=C(N(N=C1)C)Br
InChI
InChI=1S/C7H9BrN2O2/c1-3-12-7(11)5-4-9-10(2)6(5)8/h4H,3H2,1-2H3
InChIKey
OMQVPOJHVUMCGK-UHFFFAOYSA-N
Synonyms
ETHYL 5-BROMO-1-METHYL-1H-PYRAZOLE-4-CARBOXYLATE DTXSID70693302 RefChem:595700 DTXCID70644051 106-442-1

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
46.86
TPSA
44.12

LogP / Solubility

WLOGP
1.36
MLOGP
1.2
XLogP3
1.5
Consensus LogP
1.35
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.45
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.54
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)
-3.18

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)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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