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CAS 1086064-49-4 4-Bromo-1H-pyrrolo[2,3-b]pyridin-2(3H)-one molecular structure lightbox
CAS RN: 1086064-49-4

4-Bromo-1H-pyrrolo[2,3-b]pyridin-2(3H)-one

  • Product code: SSC-009855
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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: 5g
  • 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 1086064-49-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

1086064-49-4 / 4-bromo-1,3-dihydropyrrolo[2,3-b]pyridin-2-one

4-BROMO-1H,2H,3H-PYRROLO[2,3-B]PYRIDIN-2-ONE | 4-BROMO-1H,2H,3H-PYRROLO(2,3-B)PYRIDIN-2-ONE | RefChem:519043

Standard CAS: 1086064-49-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1086064-49-4
Multi CAS
No
Molecular Formula
C7H5BrN2O
Molecular Weight
213.030000
Exact Mass
211.958530
SMILES
C1C2=C(C=CN=C2NC1=O)Br
InChI
InChI=1S/C7H5BrN2O/c8-5-1-2-9-7-4(5)3-6(11)10-7/h1-2H,3H2,(H,9,10,11)
InChIKey
CVHDUJPKUBAWBD-UHFFFAOYSA-N
Synonyms
4-BROMO-1H,2H,3H-PYRROLO[2,3-B]PYRIDIN-2-ONE 4-BROMO-1H,2H,3H-PYRROLO(2,3-B)PYRIDIN-2-ONE RefChem:519043 813-261-8 4-Bromo-1H-pyrrolo[2,3-b]pyridin-2(3H)-one

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
2
H-bond donors
1
Molar refractivity
44.27
TPSA
41.99

LogP / Solubility

WLOGP
1.34
MLOGP
1.18
XLogP3
0.7
Consensus LogP
1.07
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.16
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.07

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)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P316, 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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