CAS RN: 1096359-11-3
B-(1,2,3,4-tetrahydro-7-isoquinolinyl)boronic acid
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.20251107 | 50mg / 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1096359-11-3
- Purity/Analytical Methods: >99.0%
1096359-11-3 / 1,2,3,4-tetrahydroisoquinolin-7-ylboronic acid
(1,2,3,4-Tetrahydroisoquinolin-7-yl)boronic acid | Boronic acid, B-(1,2,3,4-tetrahydro-7-isoquinolinyl)- | 1,2,3,4-tetrahydroisoquinolin-7-ylboronic acid
Basic Information
CAS
1096359-11-3
Multi CAS
No
Molecular Formula
C9H12BNO2
Molecular Weight
177.010000
Exact Mass
177.096109
SMILES
B(C1=CC2=C(CCNC2)C=C1)(O)O
InChI
InChI=1S/C9H12BNO2/c12-10(13)9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11-13H,3-4,6H2
InChIKey
FKONQBUQRHSUKO-UHFFFAOYSA-N
Synonyms
(1,2,3,4-Tetrahydroisoquinolin-7-yl)boronic acid
Boronic acid, B-(1,2,3,4-tetrahydro-7-isoquinolinyl)-
1,2,3,4-tetrahydroisoquinolin-7-ylboronic acid
1,2,3,4-Tetrahydro-7-isoquinolinylboronic acid
SCHEMBL12475261
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
51.68
TPSA
52.49
LogP / Solubility
WLOGP
-0.99
MLOGP
-0.87
XLogP3
-0.99
Consensus LogP
-0.95
Log S (ESOL)
-0.59
Class (ESOL)
Very soluble
Log S (Ali)
-0.3
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.11
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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