CAS RN: 1431953-90-0
Propanoic acid, 3,3-dichloro-2-oxo-, methyl ester
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: LINP886588
1431953-90-0 / methyl 3,3-dichloro-2-oxopropanoate
Basic Information
CAS
1431953-90-0
Multi CAS
No
Molecular Formula
C4H4Cl2O3
Molecular Weight
170.980000
Exact Mass
169.953749
SMILES
COC(=O)C(=O)C(Cl)Cl
InChI
InChI=1S/C4H4Cl2O3/c1-9-4(8)2(7)3(5)6/h3H,1H3
InChIKey
UKGAJIPDOCPNDX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
32.52
TPSA
43.37
LogP / Solubility
WLOGP
0.53
MLOGP
0.46
XLogP3
1.3
Consensus LogP
0.76
Log S (ESOL)
-1.1
Class (ESOL)
Soluble
Log S (Ali)
-1.35
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.45
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)
-3.39
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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