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CAS 885068-47-3 methyl 2-(5-bromo-2-fluorophenyl)acetate molecular structure lightbox
CAS RN: 885068-47-3

methyl 2-(5-bromo-2-fluorophenyl)acetate

  • Product code: SSC-199224
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 5g, 1g, 10g
  • Available purity: >95%
  • Inventory rows with stock: 5
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 885068-47-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 5 In Stock Beijing Inquiry
0.25g >95% 5 In Stock Shanghai Inquiry
5g >95% 4 In Stock Hong Kong Inquiry
1g >95% 2 In Stock Beijing Inquiry
10g >95% 2 In Stock Hong Kong Inquiry

885068-47-3 / methyl 2-(5-bromo-2-fluorophenyl)acetate

Standard CAS: 885068-47-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
885068-47-3
Multi CAS
No
Molecular Formula
BC9H8O2Rf
Molecular Weight
247.060000
Exact Mass
245.969170
InChI
InChI=1S/C9H8BrFO2/c1-13-9(12)5-6-4-7(10)2-3-8(6)11/h2-4H,5H2,1H3
InChIKey
YBTIMQBJXNRZEQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
49.82
TPSA
26.3

LogP / Solubility

WLOGP
2.3
MLOGP
2.03
XLogP3
2.5
Consensus LogP
2.28
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
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)
-2.59

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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