CAS RN: 1001907-71-6
4,5-DIMETHYLPYRIDINE-3-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.20250523 | 5mg / 25mg / 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1001907-71-6
- Purity/Analytical Methods: >99.0%
1001907-71-6 / (4,5-dimethyl-3-pyridinyl)boronic acid
4,5-Dimethylpyridine-3-boronic acid | (4,5-dimethylpyridin-3-yl)boronic Acid | Boronic acid, B-(4,5-dimethyl-3-pyridinyl)-
Basic Information
CAS
1001907-71-6
Multi CAS
Yes
Molecular Formula
C7H10BNO2
Molecular Weight
150.970000
Exact Mass
151.080459
SMILES
B(C1=CN=CC(=C1C)C)(O)O
InChI
InChI=1S/C7H10BNO2/c1-5-3-9-4-7(6(5)2)8(10)11/h3-4,10-11H,1-2H3
InChIKey
WXAUYJWRTPXNNH-UHFFFAOYSA-N
Synonyms
4,5-Dimethylpyridine-3-boronic acid
(4,5-dimethylpyridin-3-yl)boronic Acid
Boronic acid, B-(4,5-dimethyl-3-pyridinyl)-
MFCD07437926
4,5-DIMETHYLPYRIDIN-3-YLBORONIC ACID
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
43.54
TPSA
53.35
LogP / Solubility
WLOGP
-0.62
MLOGP
-0.55
XLogP3
-0.62
Consensus LogP
-0.6
Log S (ESOL)
-0.72
Class (ESOL)
Very soluble
Log S (Ali)
-0.35
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.25
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)
-4.08
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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