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CAS 828-94-4 5-METHOXY-2,3-DIMETHYL-1H-INDOLE molecular structure lightbox
CAS RN: 828-94-4

5-METHOXY-2,3-DIMETHYL-1H-INDOLE

  • Product code: SSC-190853
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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 828-94-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

828-94-4 / 5-methoxy-2,3-dimethyl-1H-indole

Standard CAS: 828-94-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
828-94-4
Multi CAS
Yes
Molecular Formula
C11H13NO
Molecular Weight
175.230000
Exact Mass
175.099714
InChI
InChI=1S/C11H13NO/c1-7-8(2)12-11-5-4-9(13-3)6-10(7)11/h4-6,12H,1-3H3
InChIKey
GZSTUEGIANKNTE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.27
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
54.32
TPSA
25.02

LogP / Solubility

WLOGP
2.79
MLOGP
2.46
XLogP3
2.8
Consensus LogP
2.68
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.24
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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