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: 5g, 10g, 25g, 100g
- Available purity: ≥95%
- Inventory rows with stock: 1
- 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.
6139-83-9 / 4-chloro-1,1-diethoxybutane
Basic Information
CAS
6139-83-9
Multi CAS
Yes
Molecular Formula
C8H17CLO2
Molecular Weight
180.670000
Exact Mass
180.091708
InChI
InChI=1S/C8H17ClO2/c1-3-10-8(11-4-2)6-5-7-9/h8H,3-7H2,1-2H3
InChIKey
JGGRHRMHOUWCDX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
1
Rotatable bonds
7
H-bond acceptors
2
Molar refractivity
46.99
TPSA
18.46
LogP / Solubility
WLOGP
2.4
MLOGP
2.11
XLogP3
2.1
Consensus LogP
2.2
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.67
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)
-2.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
