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CAS 106263-50-7 4-(2-CHLOROPHENYL)-4-OXOBUTYRIC ACID molecular structure lightbox
CAS RN: 106263-50-7

4-(2-CHLOROPHENYL)-4-OXOBUTYRIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260131 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS106263-50-7
  • Purity/Analytical Methods: >99.0%
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106263-50-7 / 4-(2-chlorophenyl)-4-oxobutanoic acid

4-(2-Chlorophenyl)-4-oxobutanoic acid | 4-(2-CHLOROPHENYL)-4-OXOBUTYRIC ACID | MFCD03844205

Standard CAS: 106263-50-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
106263-50-7
Multi CAS
No
Molecular Formula
C10H9ClO3
Molecular Weight
212.630000
Exact Mass
212.024022
SMILES
C1=CC=C(C(=C1)C(=O)CCC(=O)O)Cl
InChI
InChI=1S/C10H9ClO3/c11-8-4-2-1-3-7(8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)
InChIKey
JIFTXSSZTRPMNW-UHFFFAOYSA-N
Synonyms
4-(2-Chlorophenyl)-4-oxobutanoic acid 4-(2-CHLOROPHENYL)-4-OXOBUTYRIC ACID MFCD03844205 SCHEMBL10576213 DTXSID80604500

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.65
TPSA
54.37

LogP / Solubility

WLOGP
2.39
MLOGP
2.1
XLogP3
1.5
Consensus LogP
2
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.5
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)
-2.32

Drug-likeness / Medicinal Chemistry

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

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