CAS RN: 1082947-07-6
7-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)ISOQUINOLINE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250606 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1082947-07-6
- Purity/Analytical Methods: >99.0%
1082947-07-6 / 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
7-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline | DTXSID10648710 | RefChem:310102
Basic Information
CAS
1082947-07-6
Multi CAS
Yes
Molecular Formula
C15H18BNO2
Molecular Weight
255.120000
Exact Mass
255.143059
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C=CN=C3
InChI
InChI=1S/C15H18BNO2/c1-14(2)15(3,4)19-16(18-14)13-6-5-11-7-8-17-10-12(11)9-13/h5-10H,1-4H3
InChIKey
SIHZUSQPCJZIQR-UHFFFAOYSA-N
Synonyms
7-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
DTXSID10648710
RefChem:310102
DTXCID60599460
MFCD09834869
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
77.46
TPSA
31.35
LogP / Solubility
WLOGP
2.53
MLOGP
2.24
XLogP3
2.53
Consensus LogP
2.43
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
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)
-2.48
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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