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CAS 128-81-4 4,11-diamino-1H-naphth[2,3-f]isoindole-1,3,5,10(2H)-tetrone molecular structure lightbox
CAS RN: 128-81-4

4,11-diamino-1H-naphth[2,3-f]isoindole-1,3,5,10(2H)-tetrone

  • Product code: SSC-035386
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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 128-81-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

128-81-4 / 4,11-diaminonaphtho[2,3-f]isoindole-1,3,5,10-tetrone

Standard CAS: 128-81-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
128-81-4
Multi CAS
No
Molecular Formula
C16H9N3O4
Molecular Weight
307.260000
Exact Mass
307.059306
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C4C(=C3N)C(=O)NC4=O)N
InChI
InChI=1S/C16H9N3O4/c17-11-7-8(12(18)10-9(11)15(22)19-16(10)23)14(21)6-4-2-1-3-5(6)13(7)20/h1-4H,17-18H2,(H,19,22,23)
InChIKey
UOBRDAVIVQKFCM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
17
H-bond acceptors
6
H-bond donors
3
Molar refractivity
89.59
TPSA
136.11

LogP / Solubility

WLOGP
-0.04
MLOGP
-0.03
XLogP3
1.4
Consensus LogP
0.44
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.05
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.62
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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