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CAS 1128-44-5 6-methyl-1H-indole-2,3-dione molecular structure lightbox
CAS RN: 1128-44-5

6-methyl-1H-indole-2,3-dione

  • Product code: SSC-013091
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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: 5g
  • Available purity: >97%
  • 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 1128-44-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >97% 0 Out of Stock Beijing Inquiry

1128-44-5 / 4-methyl-1H-indole-2,3-dione

6-methyl-1H-indole-2,3-dione | DTXSID20920897 | RefChem:1074052

Standard CAS: 1128-44-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1128-44-5
Multi CAS
Yes
Molecular Formula
C9H7NO2
Molecular Weight
161.160000
Exact Mass
161.047678
SMILES
CC1=C2C(=CC=C1)NC(=O)C2=O
InChI
InChI=1S/C9H7NO2/c1-5-3-2-4-6-7(5)8(11)9(12)10-6/h2-4H,1H3,(H,10,11,12)
InChIKey
KDICASSDSSYKMK-UHFFFAOYSA-N
Synonyms
6-methyl-1H-indole-2,3-dione DTXSID20920897 RefChem:1074052 DTXCID701349799 6-Methylisatin

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.11
H-bond acceptors
2
H-bond donors
1
Molar refractivity
44.14
TPSA
46.17

LogP / Solubility

WLOGP
1.13
MLOGP
0.99
XLogP3
1.1
Consensus LogP
1.07
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-1.7
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.65
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)
-2.9

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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