CAS RN: 1159511-88-2
4-Bromo-2,7-dimethyl-2H-indazole
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1159511-88-2
- Purity/Analytical Methods: >99.0%
1159511-88-2 / 4-bromo-2,7-dimethylindazole
4-Bromo-2,7-dimethyl-2H-indazole | 4-bromo-2,7-dimethylindazole | MFCD12028633
Basic Information
CAS
1159511-88-2
Multi CAS
No
Molecular Formula
C9H9BrN2
Molecular Weight
225.080000
Exact Mass
223.994910
SMILES
CC1=CC=C(C2=CN(N=C12)C)Br
InChI
InChI=1S/C9H9BrN2/c1-6-3-4-8(10)7-5-12(2)11-9(6)7/h3-5H,1-2H3
InChIKey
YPDXDWNYMHERND-UHFFFAOYSA-N
Synonyms
4-Bromo-2,7-dimethyl-2H-indazole
4-bromo-2,7-dimethylindazole
MFCD12028633
4-bromo-2,7-dimethyl-indazole
SCHEMBL18172312
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.22
H-bond acceptors
2
Molar refractivity
53.15
TPSA
17.82
LogP / Solubility
WLOGP
2.64
MLOGP
2.33
XLogP3
2.6
Consensus LogP
2.52
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.32
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)
-2.22
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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