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CAS 1131587-97-7 Methyl 5-broMo-2-Methoxy-4-(trifluoroMethyl)benzoate molecular structure lightbox
CAS RN: 1131587-97-7

Methyl 5-broMo-2-Methoxy-4-(trifluoroMethyl)benzoate

  • Product code: SSC-013325
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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 1131587-97-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1131587-97-7 / methyl 5-bromo-2-methoxy-4-(trifluoromethyl)benzoate

methyl 5-bromo-2-methoxy-4-(trifluoromethyl)benzoate | MFCD11110856 | Methyl5-bromo-2-methoxy-4-(trifluoromethyl)benzoate

Standard CAS: 1131587-97-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1131587-97-7
Multi CAS
No
Molecular Formula
C10H8BrF3O3
Molecular Weight
313.070000
Exact Mass
311.960890
SMILES
COC1=CC(=C(C=C1C(=O)OC)Br)C(F)(F)F
InChI
InChI=1S/C10H8BrF3O3/c1-16-8-4-6(10(12,13)14)7(11)3-5(8)9(15)17-2/h3-4H,1-2H3
InChIKey
XVIIEWCHQVKVDM-UHFFFAOYSA-N
Synonyms
methyl 5-bromo-2-methoxy-4-(trifluoromethyl)benzoate MFCD11110856 Methyl5-bromo-2-methoxy-4-(trifluoromethyl)benzoate SCHEMBL29046544 DTXSID90661003

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
57.04
TPSA
35.53

LogP / Solubility

WLOGP
3.26
MLOGP
2.89
XLogP3
3.3
Consensus LogP
3.15
Log S (ESOL)
-3.97
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.64
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.31

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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