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CAS 1239450-42-0 2-benzaMido-3-Methoxy-3-oxopropyl benzoate molecular structure lightbox
CAS RN: 1239450-42-0

2-benzaMido-3-Methoxy-3-oxopropyl benzoate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250103 25g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1239450-42-0
  • Purity/Analytical Methods: >99.0%
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1239450-42-0 / (2-benzamido-3-methoxy-3-oxopropyl) benzoate

Standard CAS: 1239450-42-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1239450-42-0
Multi CAS
No
Molecular Formula
C18H17NO5
Molecular Weight
327.300000
Exact Mass
327.110673
SMILES
COC(=O)C(COC(=O)C1=CC=CC=C1)NC(=O)C2=CC=CC=C2
InChI
InChI=1S/C18H17NO5/c1-23-18(22)15(19-16(20)13-8-4-2-5-9-13)12-24-17(21)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3,(H,19,20)
InChIKey
MDDRCWVRHYLORR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.17
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
86.44
TPSA
81.7

LogP / Solubility

WLOGP
1.81
MLOGP
1.61
XLogP3
2.7
Consensus LogP
2.04
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.01
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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