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CAS 14737-80-5 3,4,5,6-Tetrachloro-N-methylphthalimide molecular structure lightbox
CAS RN: 14737-80-5

3,4,5,6-Tetrachloro-N-methylphthalimide

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250614 10mg / 50mg / 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS14737-80-5
  • Purity/Analytical Methods: >99.0%
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14737-80-5 / 4,5,6,7-tetrachloro-2-methylisoindole-1,3-dione

Standard CAS: 14737-80-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
14737-80-5
Multi CAS
No
Molecular Formula
C9H3Cl4NO2
Molecular Weight
298.900000
Exact Mass
298.888839
SMILES
CN1C(=O)C2=C(C1=O)C(=C(C(=C2Cl)Cl)Cl)Cl
InChI
InChI=1S/C9H3Cl4NO2/c1-14-8(15)2-3(9(14)16)5(11)7(13)6(12)4(2)10/h1H3
InChIKey
OHCSZUQRNNNMRG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.11
H-bond acceptors
2
Molar refractivity
62.91
TPSA
37.38

LogP / Solubility

WLOGP
3.53
MLOGP
3.11
XLogP3
3.4
Consensus LogP
3.35
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.53
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.04

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
1.5

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