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CAS 4116-10-3 2-CHLORO-N-METHYLACETOACETAMIDE molecular structure lightbox
CAS RN: 4116-10-3

2-CHLORO-N-METHYLACETOACETAMIDE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250921 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS4116-10-3
  • Purity/Analytical Methods: >99.0%
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4116-10-3 / 2-chloro-N-methyl-3-oxobutanamide

Standard CAS: 4116-10-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
4116-10-3
Multi CAS
No
Molecular Formula
C5H8CLNO2
Molecular Weight
149.570000
Exact Mass
149.024356
InChI
InChI=1S/C5H8ClNO2/c1-3(8)4(6)5(9)7-2/h4H,1-2H3,(H,7,9)
InChIKey
XIWMZCRVSYHMER-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
34.39
TPSA
46.17

LogP / Solubility

WLOGP
-0.07
MLOGP
-0.07
XLogP3
0.1
Consensus LogP
-0.01
Log S (ESOL)
-0.59
Class (ESOL)
Very soluble
Log S (Ali)
-0.74
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.81
Class (SILICOS-IT)
Very 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)
-3.68

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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