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CAS 19437-20-8 alpha-Phthalimidopropiophenone molecular structure lightbox
CAS RN: 19437-20-8

alpha-Phthalimidopropiophenone

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251027 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS19437-20-8
  • Purity/Analytical Methods: >99.0%
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19437-20-8 / 2-(1-oxo-1-phenylpropan-2-yl)isoindole-1,3-dione

Standard CAS: 19437-20-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
19437-20-8
Multi CAS
No
Molecular Formula
C17H13NO3
Molecular Weight
279.290000
Exact Mass
279.089543
SMILES
CC(C(=O)C1=CC=CC=C1)N2C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C17H13NO3/c1-11(15(19)12-7-3-2-4-8-12)18-16(20)13-9-5-6-10-14(13)17(18)21/h2-11H,1H3
InChIKey
CKLKGWHINGNHOK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
77.18
TPSA
54.45

LogP / Solubility

WLOGP
2.55
MLOGP
2.26
XLogP3
2.7
Consensus LogP
2.5
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.96
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard
Signal
Warning
GHS Hazard Statements
H302 (97.4%): Harmful if swallowed [Warning Acute toxicity, oral] H400 (97.4%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (97.4%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P270, P273, P301+P317, P330, P391, and P501

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