CAS RN: 29882-07-3
4-Chlorobutyraldehyde Dimethyl Acetal
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: ICTC2179
- Purity/Analytical Methods: >97.0%(GC)
29882-07-3 / 4-chloro-1,1-dimethoxybutane
Basic Information
CAS
29882-07-3
Multi CAS
Yes
Molecular Formula
C6H13CLO2
Molecular Weight
152.620000
Exact Mass
152.060407
InChI
InChI=1S/C6H13ClO2/c1-8-6(9-2)4-3-5-7/h6H,3-5H2,1-2H3
InChIKey
LTLKJYMNUSSFAH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
37.76
TPSA
18.46
LogP / Solubility
WLOGP
1.62
MLOGP
1.42
XLogP3
1.4
Consensus LogP
1.48
Log S (ESOL)
-1.48
Class (ESOL)
Soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.6
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)
-2.5
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
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- Product Code: ICTP1454
- Purity/Analytical method: >97.0%(GC)
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