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CAS 2091142-15-1 Methyl 3-Bromo-5-cyclopropylisoxazole-4-carboxylate molecular structure lightbox
CAS RN: 2091142-15-1

Methyl 3-Bromo-5-cyclopropylisoxazole-4-carboxylate

  • Product code: SSC-098665
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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: 0.25g, 1g, 5g
  • 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 2091142-15-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

2091142-15-1 / methyl 3-bromo-5-cyclopropyl-1,2-oxazole-4-carboxylate

Standard CAS: 2091142-15-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2091142-15-1
Multi CAS
No
Molecular Formula
C8H8BrNO3
Molecular Weight
246.060000
Exact Mass
244.968760
SMILES
COC(=O)C1=C(ON=C1Br)C2CC2
InChI
InChI=1S/C8H8BrNO3/c1-12-8(11)5-6(4-2-3-4)13-10-7(5)9/h4H,2-3H2,1H3
InChIKey
IHZHYSZTPYOQLY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
47.52
TPSA
52.33

LogP / Solubility

WLOGP
2.1
MLOGP
1.85
XLogP3
1.8
Consensus LogP
1.92
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.24
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)
-2.73

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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