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CAS 1131587-78-4 Methyl 5-broMo-2-(difluoroMethoxy)benzoate molecular structure lightbox
CAS RN: 1131587-78-4

Methyl 5-broMo-2-(difluoroMethoxy)benzoate

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250302 100mg In stock Shanghai Inquiry
Batchno.20260617 1g In stock Shanghai Inquiry
Batchno.20260213 250mg In stock Shanghai Inquiry
Batchno.20251125 5g In stock Shanghai Inquiry
  • Product code: SSC-013323
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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 1131587-78-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1131587-78-4 / methyl 5-bromo-2-(difluoromethoxy)benzoate

methyl 5-bromo-2-(difluoromethoxy)benzoate | MFCD11110847 | SCHEMBL15270595

Standard CAS: 1131587-78-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1131587-78-4
Multi CAS
No
Molecular Formula
C9H7BrF2O3
Molecular Weight
281.050000
Exact Mass
279.954660
SMILES
COC(=O)C1=C(C=CC(=C1)Br)OC(F)F
InChI
InChI=1S/C9H7BrF2O3/c1-14-8(13)6-4-5(10)2-3-7(6)15-9(11)12/h2-4,9H,1H3
InChIKey
UBPSOKPHMMEARW-UHFFFAOYSA-N
Synonyms
methyl 5-bromo-2-(difluoromethoxy)benzoate MFCD11110847 SCHEMBL15270595 SCHEMBL29849022 DTXSID00661019

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
52.11
TPSA
35.53

LogP / Solubility

WLOGP
2.84
MLOGP
2.51
XLogP3
3.4
Consensus LogP
2.92
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.2
Class (SILICOS-IT)
Slightly 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)
-2.42

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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