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CAS 160878-86-4 2-(2-CHLORO-PHENYL)-1,3-DIOXO-2,3-DIHYDRO-1H-ISOINDOLE-5-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 160878-86-4

2-(2-CHLORO-PHENYL)-1,3-DIOXO-2,3-DIHYDRO-1H-ISOINDOLE-5-CARBOXYLIC ACID

  • Product code: SSC-068601
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 160878-86-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

160878-86-4 / 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylic acid

Standard CAS: 160878-86-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
160878-86-4
Multi CAS
No
Molecular Formula
C15H8ClNO4
Molecular Weight
301.680000
Exact Mass
301.014185
SMILES
C1=CC=C(C(=C1)N2C(=O)C3=C(C2=O)C=C(C=C3)C(=O)O)Cl
InChI
InChI=1S/C15H8ClNO4/c16-11-3-1-2-4-12(11)17-13(18)9-6-5-8(15(20)21)7-10(9)14(17)19/h1-7H,(H,20,21)
InChIKey
YKCAKALCCZMBAN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
75.99
TPSA
74.68

LogP / Solubility

WLOGP
2.84
MLOGP
2.51
XLogP3
2.6
Consensus LogP
2.65
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.22
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.54

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
2.5

Safety & Transport

Pictogram(s)
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P273, P391, and P501

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