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CAS 17097-90-4 2-PHENYL-MALONIC ACID MONOETHYL ESTER molecular structure lightbox
CAS RN: 17097-90-4

2-PHENYL-MALONIC ACID MONOETHYL ESTER

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260529 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS17097-90-4
  • Purity/Analytical Methods: >99.0%
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17097-90-4 / 3-ethoxy-3-oxo-2-phenylpropanoic acid

Standard CAS: 17097-90-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17097-90-4
Multi CAS
No
Molecular Formula
C11H12O4
Molecular Weight
208.210000
Exact Mass
208.073559
SMILES
CCOC(=O)C(C1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C11H12O4/c1-2-15-11(14)9(10(12)13)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,13)
InChIKey
INQWZSLKTMTMSK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.45
TPSA
63.6

LogP / Solubility

WLOGP
1.42
MLOGP
1.25
XLogP3
1.9
Consensus LogP
1.52
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.29
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)
-2.98

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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