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CAS 74073-22-6 Methyl 2-(2,3-dichlorobenzylidine)acetoacetate molecular structure lightbox
CAS RN: 74073-22-6

Methyl 2-(2,3-dichlorobenzylidine)acetoacetate

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260623 1g / 5g / 25g / 100g / 500g Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: starshine_CAS74073-22-6
  • Purity/Analytical Methods: >99.0%
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74073-22-6 / methyl (2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxobutanoate

Standard CAS: 74073-22-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
74073-22-6
Multi CAS
Yes
Molecular Formula
C12H10CL2O3
Molecular Weight
273.110000
Exact Mass
272.000700
InChI
InChI=1S/C12H10Cl2O3/c1-7(15)9(12(16)17-2)6-8-4-3-5-10(13)11(8)14/h3-6H,1-2H3/b9-6+
InChIKey
QQXPSPWWWCQBFM-RMKNXTFCSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
67.14
TPSA
43.37

LogP / Solubility

WLOGP
3.14
MLOGP
2.77
XLogP3
3.1
Consensus LogP
3
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.4
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)
-2.16

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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