CAS RN: 7065-46-5
3,3-Dimethylbutyryl Chloride
Product Availability
Choose a grade to view its available package options.
5 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250616 | 5ml / 25ml / 100ml / 500ml | Confirm by inquiry | Shanghai, Shandong, Guangdong, Hebei | Inquiry |
- Product code: ICTB1196
- Purity/Analytical Methods: >99.0%(T)
7065-46-5 / 3,3-dimethylbutanoyl chloride
Basic Information
CAS
7065-46-5
Multi CAS
Yes
Molecular Formula
C6H11CLO
Molecular Weight
134.600000
Exact Mass
134.049843
InChI
InChI=1S/C6H11ClO/c1-6(2,3)4-5(7)8/h4H2,1-3H3
InChIKey
BUTKIHRNYUEGKB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
34.93
TPSA
17.07
LogP / Solubility
WLOGP
2.19
MLOGP
1.92
XLogP3
2.4
Consensus LogP
2.17
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.47
Class (SILICOS-IT)
Moderately 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)
-1.99
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
