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CAS 1152850-55-9 3-bromo-6-methyl-1H-indole molecular structure lightbox
CAS RN: 1152850-55-9

3-bromo-6-methyl-1H-indole

  • Product code: SSC-015026
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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 1152850-55-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1152850-55-9 / 3-bromo-6-methyl-1H-indole

3-BROMO-6-METHYL-1H-INDOLE | 3-Bromo-6-methylindole | 1H-Indole, 3-bromo-6-methyl-

Standard CAS: 1152850-55-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1152850-55-9
Multi CAS
No
Molecular Formula
C9H8BrN
Molecular Weight
210.070000
Exact Mass
208.984010
SMILES
CC1=CC2=C(C=C1)C(=CN2)Br
InChI
InChI=1S/C9H8BrN/c1-6-2-3-7-8(10)5-11-9(7)4-6/h2-5,11H,1H3
InChIKey
NWXSQCPCWUUCDU-UHFFFAOYSA-N
Synonyms
3-BROMO-6-METHYL-1H-INDOLE 3-Bromo-6-methylindole 1H-Indole, 3-bromo-6-methyl- SCHEMBL8269432 DTXSID60655631

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
9
Fraction Csp3
0.11
H-bond donors
1
Molar refractivity
50.74
TPSA
15.79

LogP / Solubility

WLOGP
3.24
MLOGP
2.85
XLogP3
3.1
Consensus LogP
3.06
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.7

Drug-likeness / Medicinal Chemistry

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

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