CAS RN: 7462-73-9
2-CHLOROBUTYRAMIDE
Product Availability
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3 package records2 with current stock2 grade groups
- Product code: starshine_CAS7462-73-9
- Purity/Analytical Methods: >99.0%
7462-73-9 / 2-chlorobutanamide
Basic Information
CAS
7462-73-9
Multi CAS
No
Molecular Formula
C4H8CLNO
Molecular Weight
121.560000
Exact Mass
121.029442
InChI
InChI=1S/C4H8ClNO/c1-2-3(5)4(6)7/h3H,2H2,1H3,(H2,6,7)
InChIKey
VJIOSCMTZVXQQU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
29.13
TPSA
43.09
LogP / Solubility
WLOGP
0.49
MLOGP
0.42
XLogP3
0.7
Consensus LogP
0.54
Log S (ESOL)
-0.77
Class (ESOL)
Very soluble
Log S (Ali)
-0.91
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.1
Class (SILICOS-IT)
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)
-3.11
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
2
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