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CAS 1011711-60-6 Ethanone, 1-(6-broMo-1H-pyrrolo[2,3-b]pyridin-3-yl)- molecular structure lightbox
CAS RN: 1011711-60-6

Ethanone, 1-(6-broMo-1H-pyrrolo[2,3-b]pyridin-3-yl)-

  • Product code: SSC-002024
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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 1011711-60-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1011711-60-6 / 1-(6-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone

Ethanone, 1-(6-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)- | 1-(6-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone | 1-{6-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl}ethan-1-one

Standard CAS: 1011711-60-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1011711-60-6
Multi CAS
No
Molecular Formula
C9H7BrN2O
Molecular Weight
239.070000
Exact Mass
237.974180
SMILES
CC(=O)C1=CNC2=C1C=CC(=N2)Br
InChI
InChI=1S/C9H7BrN2O/c1-5(13)7-4-11-9-6(7)2-3-8(10)12-9/h2-4H,1H3,(H,11,12)
InChIKey
XSHRQVRNFDDZPD-UHFFFAOYSA-N
Synonyms
Ethanone, 1-(6-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)- 1-(6-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone 1-{6-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl}ethan-1-one MFCD12828647 3-Acetyl-6-broMo-7-azaindole

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
53.8
TPSA
45.75

LogP / Solubility

WLOGP
2.53
MLOGP
2.23
XLogP3
2
Consensus LogP
2.25
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
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)
-2.38

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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