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CAS 172168-01-3 3-(3,5-DICHLOROPHENYL)-3-OXO-PROPIONIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 172168-01-3

3-(3,5-DICHLOROPHENYL)-3-OXO-PROPIONIC ACID ETHYL ESTER

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251202 100mg / 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS172168-01-3
  • Purity/Analytical Methods: >99.0%
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172168-01-3 / ethyl 3-(3,5-dichlorophenyl)-3-oxopropanoate

Standard CAS: 172168-01-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
172168-01-3
Multi CAS
No
Molecular Formula
C11H10Cl2O3
Molecular Weight
261.100000
Exact Mass
260.000700
SMILES
CCOC(=O)CC(=O)C1=CC(=CC(=C1)Cl)Cl
InChI
InChI=1S/C11H10Cl2O3/c1-2-16-11(15)6-10(14)7-3-8(12)5-9(13)4-7/h3-5H,2,6H2,1H3
InChIKey
XYMHCPKOFUYEPU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
62.04
TPSA
43.37

LogP / Solubility

WLOGP
3.13
MLOGP
2.76
XLogP3
3.1
Consensus LogP
3
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.96
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.43
Class (SILICOS-IT)
Slightly 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)
-2.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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