CAS RN: 1002128-86-0
(2-PIPERIDIN-1-YLPYRIMIDIN-5-YL)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.20251112 | 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1002128-86-0
- Purity/Analytical Methods: >99.0%
1002128-86-0 / (2-piperidin-1-ylpyrimidin-5-yl)boronic acid
(2-PIPERIDIN-1-YLPYRIMIDIN-5-YL)BORONIC ACID | RefChem:396238 | 108-472-0
Basic Information
CAS
1002128-86-0
Multi CAS
No
Molecular Formula
C9H14BN3O2
Molecular Weight
207.040000
Exact Mass
207.117907
SMILES
B(C1=CN=C(N=C1)N2CCCCC2)(O)O
InChI
InChI=1S/C9H14BN3O2/c14-10(15)8-6-11-9(12-7-8)13-4-2-1-3-5-13/h6-7,14-15H,1-5H2
InChIKey
JFPMJXGMHDIKLK-UHFFFAOYSA-N
Synonyms
(2-PIPERIDIN-1-YLPYRIMIDIN-5-YL)BORONIC ACID
RefChem:396238
108-472-0
2-Piperidinopyrimidine-5-boronic acid
(2-(Piperidin-1-yl)pyrimidin-5-yl)boronic acid
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
57.92
TPSA
69.48
LogP / Solubility
WLOGP
-0.85
MLOGP
-0.75
XLogP3
-0.85
Consensus LogP
-0.82
Log S (ESOL)
-0.75
Class (ESOL)
Very soluble
Log S (Ali)
-0.64
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.54
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)
-4.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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