![CAS 1639977-12-0 1H-Pyrrolo[2,3-c]pyridine, 7-bromo-5-fluoro- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1639977-12-0.gif)
CAS RN: 1639977-12-0
1H-Pyrrolo[2,3-c]pyridine, 7-bromo-5-fluoro-
- Product code: SSC-071571
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: >95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1639977-12-0 / 7-bromo-5-fluoro-1H-pyrrolo[2,3-c]pyridine
Basic Information
CAS
1639977-12-0
Multi CAS
No
Molecular Formula
C7H4BrFN2
Molecular Weight
215.020000
Exact Mass
213.954190
SMILES
C1=CNC2=C(N=C(C=C21)F)Br
InChI
InChI=1S/C7H4BrFN2/c8-7-6-4(1-2-10-6)3-5(9)11-7/h1-3,10H
InChIKey
ALTLKBRBJUJTHY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
9
H-bond acceptors
1
H-bond donors
1
Molar refractivity
43.75
TPSA
28.68
LogP / Solubility
WLOGP
2.46
MLOGP
2.17
XLogP3
2.4
Consensus LogP
2.34
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.1
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)
-2.28
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
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