![CAS 1662706-59-3 (5-Bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methanol molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/1662706-59-3.png)
CAS RN: 1662706-59-3
(5-Bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methanol
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: LINB901724
1662706-59-3 / (5-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methanol
Basic Information
CAS
1662706-59-3
Multi CAS
No
Molecular Formula
C8H7BrN2O
Molecular Weight
227.060000
Exact Mass
225.974180
SMILES
C1=C2C=C(NC2=NC=C1Br)CO
InChI
InChI=1S/C8H7BrN2O/c9-6-1-5-2-7(4-12)11-8(5)10-3-6/h1-3,12H,4H2,(H,10,11)
InChIKey
CHRUTNSSGTXOMI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
49.72
TPSA
48.91
LogP / Solubility
WLOGP
1.82
MLOGP
1.6
XLogP3
1.2
Consensus LogP
1.54
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.81
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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