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CAS 1971-49-9 N-Acetylphthalimide molecular structure lightbox
CAS RN: 1971-49-9

N-Acetylphthalimide

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251222 5g / 25g Confirm by inquiry Shanghai Inquiry
  • Product code: ICTA0108
  • Purity/Analytical Methods: >98.0%(N)
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1971-49-9 / 2-acetylisoindole-1,3-dione

Standard CAS: 1971-49-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1971-49-9
Multi CAS
No
Molecular Formula
C10H7NO3
Molecular Weight
189.170000
Exact Mass
189.042593
SMILES
CC(=O)N1C(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C10H7NO3/c1-6(12)11-9(13)7-4-2-3-5-8(7)10(11)14/h2-5H,1H3
InChIKey
INZUQGFQRYAKQQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.1
H-bond acceptors
3
Molar refractivity
47.62
TPSA
54.45

LogP / Solubility

WLOGP
0.83
MLOGP
0.73
XLogP3
1.1
Consensus LogP
0.89
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-1.71
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.58
Class (SILICOS-IT)
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)
-3.29

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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