CAS 1780677-51-1 Methyl 3-bromo-1,4-dimethyl-1H-pyrazole-5-carboxylate molecular structure

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CAS RN: 1780677-51-1

Methyl 3-bromo-1,4-dimethyl-1H-pyrazole-5-carboxylate

Product code: SSC-078144

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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: ≥95%
Inventory rows with stock: 4
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 1780677-51-1
Pack Size	Recorded Purity	Available Qty	Ship From	Inquiry
0.1g	≥95%	5 In Stock	Shanghai	Inquiry
0.25g	≥95%	5 In Stock	Shenzhen	Inquiry
1g	≥95%	5 In Stock	Shenzhen	Inquiry
5g	≥95%	5 In Stock	Hong Kong	Inquiry

1780677-51-1 / methyl 3-bromo-1,4-dimethylpyrazole-5-carboxylate

Standard CAS: 1780677-51-1 Multi CAS: No

Basic Information Computed Properties

Basic Information

CAS

1780677-51-1

Multi CAS

Molecular Formula

C7H9BrN2O2

Molecular Weight

233.060000

Exact Mass

231.984740

SMILES

CC1=C(N(N=C1Br)C)C(=O)OC

InChI

InChI=1S/C7H9BrN2O2/c1-4-5(7(11)12-3)10(2)9-6(4)8/h1-3H3

InChIKey

BZXRWWBSZRVIOK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.43

Rotatable bonds

H-bond acceptors

Molar refractivity

46.98

TPSA

44.12

LogP / Solubility

WLOGP

1.28

MLOGP

1.13

XLogP3

1.8

Consensus LogP

1.4

Log S (ESOL)

-2.33

Class (ESOL)

Moderately soluble

Log S (Ali)

-2.39

Class (Ali)

Moderately soluble

Log S (SILICOS-IT)

-2.36

Class (SILICOS-IT)

Moderately soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-3.23

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Leadlikeness

Synthetic Accessibility

1.5

Applications of CAS 1780677-51-1

This compound is commonly used in general chemistry research and laboratory applications. Starshine Chemical supplies CAS 1780677-51-1 for R&D and pilot-scale use, with flexible pack sizes and purity grades available.

Storage & Handling

Storage: Keep the container tightly closed in a cool, dry and well-ventilated place. For detailed hazard, storage and transport information, request the SDS (Safety Data Sheet) with your inquiry.

Quotation & Packaging

Prices are confirmed by inquiry. Request a quote for current pricing, minimum order quantity (MOQ) and lead time. The pack sizes listed on this page are reference options; custom pack sizes and bulk quantities are available on request.

Quality & Compliance

Specifications and purity shown on this page are based on batch records. A Certificate of Analysis (COA) is available on request. For research and further manufacturing use only — not for direct human or therapeutic use.