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, 1g
- Available purity: >95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
186590-40-9 / 6-bromo-3-chloro-2-fluorophenol
Basic Information
CAS
186590-40-9
Multi CAS
No
Molecular Formula
C6H3BrClFO
Molecular Weight
225.440000
Exact Mass
223.903980
SMILES
C1=CC(=C(C(=C1Cl)F)O)Br
InChI
InChI=1S/C6H3BrClFO/c7-3-1-2-4(8)5(9)6(3)10/h1-2,10H
InChIKey
WAUJWVZWKHKUEK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
40.77
TPSA
20.23
LogP / Solubility
WLOGP
2.95
MLOGP
2.6
XLogP3
3
Consensus LogP
2.85
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
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
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
