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CAS 1167056-53-2 4-BroMo-5,7-diMethylindole molecular structure lightbox
CAS RN: 1167056-53-2

4-BroMo-5,7-diMethylindole

  • Product code: SSC-016653
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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 1167056-53-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1167056-53-2 / 4-bromo-5,7-dimethyl-1H-indole

4-Bromo-5,7-dimethyl-1H-indole | 4-Bromo-5,7-dimethylindole | 1H-Indole, 4-bromo-5,7-dimethyl-

Standard CAS: 1167056-53-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1167056-53-2
Multi CAS
No
Molecular Formula
C10H10BrN
Molecular Weight
224.100000
Exact Mass
222.999660
SMILES
CC1=CC(=C(C2=C1NC=C2)Br)C
InChI
InChI=1S/C10H10BrN/c1-6-5-7(2)10-8(9(6)11)3-4-12-10/h3-5,12H,1-2H3
InChIKey
WLPYFCJCFLFZKO-UHFFFAOYSA-N
Synonyms
4-Bromo-5,7-dimethyl-1H-indole 4-Bromo-5,7-dimethylindole 1H-Indole, 4-bromo-5,7-dimethyl- MFCD11845612 SCHEMBL15173394

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.2
H-bond donors
1
Molar refractivity
55.47
TPSA
15.79

LogP / Solubility

WLOGP
3.55
MLOGP
3.12
XLogP3
3.5
Consensus LogP
3.39
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-3.96
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.06
Class (SILICOS-IT)
Slightly 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)
-1.57

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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