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CAS 191152-70-2 Methyl 3-chloro-2-oxo-3-(p-tolyl)propanoate molecular structure lightbox
CAS RN: 191152-70-2

Methyl 3-chloro-2-oxo-3-(p-tolyl)propanoate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250910 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS191152-70-2
  • Purity/Analytical Methods: >99.0%
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191152-70-2 / methyl 3-chloro-3-(4-methylphenyl)-2-oxopropanoate

Standard CAS: 191152-70-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
191152-70-2
Multi CAS
No
Molecular Formula
C11H11ClO3
Molecular Weight
226.650000
Exact Mass
226.039672
SMILES
CC1=CC=C(C=C1)C(C(=O)C(=O)OC)Cl
InChI
InChI=1S/C11H11ClO3/c1-7-3-5-8(6-4-7)9(12)10(13)11(14)15-2/h3-6,9H,1-2H3
InChIKey
SJZWGZDVQIMLDL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
56.8
TPSA
43.37

LogP / Solubility

WLOGP
2.02
MLOGP
1.78
XLogP3
2.7
Consensus LogP
2.17
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.17
Class (SILICOS-IT)
Poorly 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)
-2.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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