CAS RN: 1186334-62-2
7-Chloro-1H-indazole-4-boronic acid pinacol ester
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250120 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1186334-62-2
- Purity/Analytical Methods: >99.0%
1186334-62-2 / 7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole | 7-Chloro-1H-indazole-4-boronic acid pinacol ester | MFCD22628189
Basic Information
CAS
1186334-62-2
Multi CAS
Yes
Molecular Formula
C13H16BClN2O2
Molecular Weight
278.540000
Exact Mass
278.099336
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C3C=NNC3=C(C=C2)Cl
InChI
InChI=1S/C13H16BClN2O2/c1-12(2)13(3,4)19-14(18-12)9-5-6-10(15)11-8(9)7-16-17-11/h5-7H,1-4H3,(H,16,17)
InChIKey
NUTJVPSEKQOSEQ-UHFFFAOYSA-N
Synonyms
7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
7-Chloro-1H-indazole-4-boronic acid pinacol ester
MFCD22628189
SCHEMBL3496375
NUTJVPSEKQOSEQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.46
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
76.82
TPSA
47.14
LogP / Solubility
WLOGP
2.52
MLOGP
2.22
XLogP3
2.52
Consensus LogP
2.42
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.66
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
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)
-2.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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