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CAS 4118-51-8 2-Hydroxy-2-phenylacetic acid isopropyl ester molecular structure lightbox
CAS RN: 4118-51-8

2-Hydroxy-2-phenylacetic acid isopropyl ester

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260318 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS4118-51-8
  • Purity/Analytical Methods: >99.0%
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4118-51-8 / propan-2-yl 2-hydroxy-2-phenylacetate

Standard CAS: 4118-51-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4118-51-8
Multi CAS
Yes
Molecular Formula
C11H14O3
Molecular Weight
194.230000
Exact Mass
194.094294
InChI
InChI=1S/C11H14O3/c1-8(2)14-11(13)10(12)9-6-4-3-5-7-9/h3-8,10,12H,1-2H3
InChIKey
SCJJMBMUZTUIJU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
52.63
TPSA
46.53

LogP / Solubility

WLOGP
1.67
MLOGP
1.47
XLogP3
2
Consensus LogP
1.71
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
Class (SILICOS-IT)
Moderately 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)
-2.72

Drug-likeness / Medicinal Chemistry

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

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