CAS RN: 1150561-64-0
2-Acetamidopyridine-5-boronic acid,pinacol ester,HCl
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- Product code: starshine_CAS1150561-64-0
- Purity/Analytical Methods: >99.0%
1150561-64-0 / N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide;hydrochloride
2-Acetamidopyridine-5-boronic acid, pinacol ester hydrochloride | RefChem:462781 | 801-839-2
Basic Information
CAS
1150561-64-0
Multi CAS
Yes
Molecular Formula
C13H20BClN2O3
Molecular Weight
298.570000
Exact Mass
298.125550
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN=C(C=C2)NC(=O)C.Cl
InChI
InChI=1S/C13H19BN2O3.ClH/c1-9(17)16-11-7-6-10(8-15-11)14-18-12(2,3)13(4,5)19-14;/h6-8H,1-5H3,(H,15,16,17);1H
InChIKey
VJUKUBZTUCNZOU-UHFFFAOYSA-N
Synonyms
2-Acetamidopyridine-5-boronic acid, pinacol ester hydrochloride
RefChem:462781
801-839-2
N-(5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)acetamide hydrochloride
2-Acetamidopyridine-5-boronic acid, pinacol ester, HCl
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
81.5
TPSA
60.45
LogP / Solubility
WLOGP
1.76
MLOGP
1.56
XLogP3
1.76
Consensus LogP
1.69
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.3
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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