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CAS 2006277-18-3 3-Bromo-4-(difluoromethoxy)phenylacetic Acid molecular structure lightbox
CAS RN: 2006277-18-3

3-Bromo-4-(difluoromethoxy)phenylacetic Acid

  • Product code: SSC-094473
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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: 0.25g, 1g, 0.1g
  • 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 2006277-18-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 4 In Stock Hong Kong Inquiry
1g ≥95% 3 In Stock Shanghai Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry

2006277-18-3 / 2-[3-bromo-4-(difluoromethoxy)phenyl]acetic acid

Standard CAS: 2006277-18-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2006277-18-3
Multi CAS
No
Molecular Formula
C9H7BrF2O3
Molecular Weight
281.050000
Exact Mass
279.954660
SMILES
C1=CC(=C(C=C1CC(=O)O)Br)OC(F)F
InChI
InChI=1S/C9H7BrF2O3/c10-6-3-5(4-8(13)14)1-2-7(6)15-9(11)12/h1-3,9H,4H2,(H,13,14)
InChIKey
YFPMPWUNNURLRA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.11
TPSA
46.53

LogP / Solubility

WLOGP
2.68
MLOGP
2.37
XLogP3
3
Consensus LogP
2.68
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.19
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)
-2.53

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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