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CAS 116081-74-4 6-aMinoindoline-2,3-dione molecular structure lightbox
CAS RN: 116081-74-4

6-aMinoindoline-2,3-dione

  • Product code: SSC-016209
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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 116081-74-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

116081-74-4 / 6-amino-1H-indole-2,3-dione

6-Aminoindoline-2,3-dione | 6-amino-1H-indole-2,3-dione | 6-Amino Isatin

Standard CAS: 116081-74-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
116081-74-4
Multi CAS
No
Molecular Formula
C8H6N2O2
Molecular Weight
162.150000
Exact Mass
162.042927
SMILES
C1=CC2=C(C=C1N)NC(=O)C2=O
InChI
InChI=1S/C8H6N2O2/c9-4-1-2-5-6(3-4)10-8(12)7(5)11/h1-3H,9H2,(H,10,11,12)
InChIKey
NAZUFMFAUQMVSJ-UHFFFAOYSA-N
Synonyms
6-Aminoindoline-2,3-dione 6-amino-1H-indole-2,3-dione 6-Amino Isatin 6-Aminoisatin 1H-Indole-2,3-dione, 6-amino-

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
43.81
TPSA
72.19

LogP / Solubility

WLOGP
0.4
MLOGP
0.35
Consensus LogP
0.25
Log S (ESOL)
-1.47
Class (ESOL)
Soluble
Log S (Ali)
-1.18
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.05
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)
-3.42

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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