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CAS 1337606-76-4 4-Bromomethyl-2,6-difluoro-benzoic acid methyl ester molecular structure lightbox
CAS RN: 1337606-76-4

4-Bromomethyl-2,6-difluoro-benzoic acid methyl ester

  • Product code: SSC-040694
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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: 1g, 5g, 0.1g, 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 2
  • 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 1337606-76-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 4 In Stock Shanghai Inquiry
5g ≥95% 2 In Stock Beijing Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

1337606-76-4 / methyl 4-(bromomethyl)-2,6-difluorobenzoate

Standard CAS: 1337606-76-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1337606-76-4
Multi CAS
No
Molecular Formula
C9H7BrF2O2
Molecular Weight
265.050000
Exact Mass
263.959750
SMILES
COC(=O)C1=C(C=C(C=C1F)CBr)F
InChI
InChI=1S/C9H7BrF2O2/c1-14-9(13)8-6(11)2-5(4-10)3-7(8)12/h2-3H,4H2,1H3
InChIKey
BFEKOTUJVAIWPK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
50.33
TPSA
26.3

LogP / Solubility

WLOGP
2.65
MLOGP
2.34
XLogP3
2.5
Consensus LogP
2.5
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
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)
-2.46

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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