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CAS 18854-19-8 Benzyl 2-oxopropanoate molecular structure lightbox
CAS RN: 18854-19-8

Benzyl 2-oxopropanoate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250706 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS18854-19-8
  • Purity/Analytical Methods: >99.0%
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18854-19-8 / benzyl 2-oxopropanoate

Standard CAS: 18854-19-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18854-19-8
Multi CAS
No
Molecular Formula
C10H10O3
Molecular Weight
178.180000
Exact Mass
178.062994
SMILES
CC(=O)C(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C10H10O3/c1-8(11)10(12)13-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKey
CNNBRFOPQDCGFV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
46.92
TPSA
43.37

LogP / Solubility

WLOGP
1.32
MLOGP
1.16
XLogP3
1.5
Consensus LogP
1.33
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.27
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)
-2.87

Drug-likeness / Medicinal Chemistry

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

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