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CAS 1000339-62-7 7-Bromo-6-fluoro-1H-indole molecular structure lightbox
CAS RN: 1000339-62-7

7-Bromo-6-fluoro-1H-indole

  • Product code: SSC-000086
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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: ≥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 1000339-62-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

1000339-62-7 / 7-bromo-6-fluoro-1H-indole

7-bromo-6-fluoro-1H-indole | 1000339-62-7 | DTXSID10650479

Standard CAS: 1000339-62-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1000339-62-7
Multi CAS
No
Molecular Formula
C8H5BrFN
Molecular Weight
214.030000
Exact Mass
212.958940
SMILES
C1=CC(=C(C2=C1C=CN2)Br)F
InChI
InChI=1S/C8H5BrFN/c9-7-6(10)2-1-5-3-4-11-8(5)7/h1-4,11H
InChIKey
REKZBQHRHZATLM-UHFFFAOYSA-N
Synonyms
7-bromo-6-fluoro-1H-indole 1000339-62-7 DTXSID10650479 RefChem:105881 DTXCID10601229

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
9
H-bond acceptors
1
H-bond donors
1
Molar refractivity
45.96
TPSA
15.79

LogP / Solubility

WLOGP
3.07
MLOGP
2.7
XLogP3
2.8
Consensus LogP
2.86
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
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)
-1.85

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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