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CAS 85778-01-4 1H-Indole-2,3-dione, 6-chloro-5-methoxy- molecular structure lightbox
CAS RN: 85778-01-4

1H-Indole-2,3-dione, 6-chloro-5-methoxy-

  • Product code: SSC-194395
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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: 0.25g
  • 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 85778-01-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Beijing Inquiry

85778-01-4 / 6-chloro-5-methoxy-1H-indole-2,3-dione

Standard CAS: 85778-01-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
85778-01-4
Multi CAS
No
Molecular Formula
C9H6CLNO3
Molecular Weight
211.600000
Exact Mass
211.003621
InChI
InChI=1S/C9H6ClNO3/c1-14-7-2-4-6(3-5(7)10)11-9(13)8(4)12/h2-3H,1H3,(H,11,12,13)
InChIKey
FWJAXCYHPKHRKH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
50.96
TPSA
55.4

LogP / Solubility

WLOGP
1.48
MLOGP
1.31
XLogP3
1.4
Consensus LogP
1.4
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
Class (SILICOS-IT)
Moderately 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)
-2.96

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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