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CAS 2079069-45-5 4-bromo-5-(cyclopropylmethyl)-1-methyl-1H-pyrazole(WXC08873) molecular structure lightbox
CAS RN: 2079069-45-5

4-bromo-5-(cyclopropylmethyl)-1-methyl-1H-pyrazole(WXC08873)

  • Product code: SSC-097822
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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 2079069-45-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

2079069-45-5 / 4-bromo-5-(cyclopropylmethyl)-1-methylpyrazole

Standard CAS: 2079069-45-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2079069-45-5
Multi CAS
No
Molecular Formula
C8H11BrN2
Molecular Weight
215.090000
Exact Mass
214.010560
SMILES
CN1C(=C(C=N1)Br)CC2CC2
InChI
InChI=1S/C8H11BrN2/c1-11-8(4-6-2-3-6)7(9)5-10-11/h5-6H,2-4H2,1H3
InChIKey
MRIGFESRPAHEEG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
47.34
TPSA
17.82

LogP / Solubility

WLOGP
2.14
MLOGP
1.88
XLogP3
2.3
Consensus LogP
2.11
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.07
Class (SILICOS-IT)
Poorly 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)
-2.52

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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