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CAS 1780677-51-1 Methyl 3-bromo-1,4-dimethyl-1H-pyrazole-5-carboxylate molecular structure lightbox
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
No
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
12
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
1
H-bond acceptors
4
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
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.23

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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