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CAS 4133-72-6 5-BroMo-4-fluoro-2-hydroxy-benzoic acid Methyl ester molecular structure lightbox
CAS RN: 4133-72-6

5-BroMo-4-fluoro-2-hydroxy-benzoic acid Methyl ester

  • Product code: SSC-149784
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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: ＞97%
  • 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 4133-72-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

4133-72-6 / methyl 5-bromo-4-fluoro-2-hydroxybenzoate

Standard CAS: 4133-72-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
4133-72-6
Multi CAS
No
Molecular Formula
BC8H6O3Rf
Molecular Weight
249.030000
Exact Mass
247.948430
InChI
InChI=1S/C8H6BrFO3/c1-13-8(12)4-2-5(9)6(10)3-7(4)11/h2-3,11H,1H3
InChIKey
MCMGUPTVQMMNDL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.1
TPSA
46.53

LogP / Solubility

WLOGP
2.08
MLOGP
1.84
XLogP3
2.8
Consensus LogP
2.24
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.13
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)
-2.76

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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