CAS RN: 1467062-19-6
methyl 5-bromo-6-chloro-1H-indazole-3-carboxylate
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250603 | 100mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1467062-19-6
- Purity/Analytical Methods: >99.0%
1467062-19-6 / methyl 5-bromo-6-chloro-1H-indazole-3-carboxylate
Basic Information
CAS
1467062-19-6
Multi CAS
No
Molecular Formula
C9H6BrClN2O2
Molecular Weight
289.510000
Exact Mass
287.930120
SMILES
COC(=O)C1=NNC2=CC(=C(C=C21)Br)Cl
InChI
InChI=1S/C9H6BrClN2O2/c1-15-9(14)8-4-2-5(10)6(11)3-7(4)12-13-8/h2-3H,1H3,(H,12,13)
InChIKey
NBCCVTLGVXLFPR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.14
TPSA
54.98
LogP / Solubility
WLOGP
2.77
MLOGP
2.44
XLogP3
3.1
Consensus LogP
2.77
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.96
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)
-2.52
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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