CAS RN: 1286754-61-7
1-Boc-4-bromo-7-aza-1H-indazole
Product Availability
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4 package records0 with current stock2 grade groups
- Product code: starshine_CAS1286754-61-7
- Purity/Analytical Methods: >99.0%
1286754-61-7 / tert-butyl 4-bromopyrazolo[3,4-b]pyridine-1-carboxylate
Basic Information
CAS
1286754-61-7
Multi CAS
No
Molecular Formula
C11H12BrN3O2
Molecular Weight
298.140000
Exact Mass
297.011290
SMILES
CC(C)(C)OC(=O)N1C2=NC=CC(=C2C=N1)Br
InChI
InChI=1S/C11H12BrN3O2/c1-11(2,3)17-10(16)15-9-7(6-14-15)8(12)4-5-13-9/h4-6H,1-3H3
InChIKey
OVKLQGNUAJSUNP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
66.86
TPSA
57.01
LogP / Solubility
WLOGP
2.98
MLOGP
2.63
XLogP3
2.8
Consensus LogP
2.8
Log S (ESOL)
-3.96
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.07
Class (SILICOS-IT)
Slightly 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)
-2.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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