CAS RN: 503070-57-3
2-((2-((6-Bromohexyl)oxy)ethoxy)methyl)-1,3-dichlorobenzene
- Product code: SSC-156762
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, 10g, 25g
- Available purity: ≥95%
- Inventory rows with stock: 4
- 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.
503070-57-3 / 2-[2-(6-bromohexoxy)ethoxymethyl]-1,3-dichlorobenzene
Basic Information
CAS
503070-57-3
Multi CAS
No
Molecular Formula
C15H21BRCL2O2
Molecular Weight
384.100000
Exact Mass
382.010200
InChI
InChI=1S/C15H21BrCl2O2/c16-8-3-1-2-4-9-19-10-11-20-12-13-14(17)6-5-7-15(13)18/h5-7H,1-4,8-12H2
InChIKey
AKLUHFHHUBIDQA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
11
H-bond acceptors
2
Molar refractivity
89.2
TPSA
18.46
LogP / Solubility
WLOGP
5.48
MLOGP
4.85
XLogP3
4.9
Consensus LogP
5.08
Log S (ESOL)
-5.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.67
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.03
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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