CAS RN: 3999-42-6
2,6-dimethylpyridine–borane
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251112 | 50mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai, Shandong | Inquiry |
- Product code: starshine_CAS3999-42-6
- Purity/Analytical Methods: >99.0%
3999-42-6 / (2,6-dimethylpyridin-1-ium-1-yl)boranuide
Basic Information
CAS
3999-42-6
Multi CAS
Yes
Molecular Formula
BC7H12N
Molecular Weight
120.990000
Exact Mass
121.106280
InChI
InChI=1S/C7H12BN/c1-6-4-3-5-7(2)9(6)8/h3-5H,1-2,8H3
InChIKey
IKGHVFNXLBSAFX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.29
H-bond acceptors
1
Molar refractivity
41.45
TPSA
3.88
LogP / Solubility
WLOGP
-0.28
MLOGP
-0.26
XLogP3
-0.28
Consensus LogP
-0.27
Log S (ESOL)
-0.91
Class (ESOL)
Very soluble
Log S (Ali)
-0.35
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.21
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
High
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)
-3.66
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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