CAS RN: 959904-53-1
4-aminopyridin-3-ylboronic acid hydrochloride
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: starshine_CAS959904-53-1
- Purity/Analytical Methods: >99.0%
959904-53-1 / (4-amino-3-pyridinyl)boronic acid;hydrochloride
Basic Information
CAS
959904-53-1
Multi CAS
No
Molecular Formula
C5H8BCLN2O2
Molecular Weight
174.390000
Exact Mass
174.036735
InChI
InChI=1S/C5H7BN2O2.ClH/c7-5-1-2-8-3-4(5)6(9)10;/h1-3,9-10H,(H2,7,8);1H
InChIKey
UWTNNCFLQICMEL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
3
Molar refractivity
45.72
TPSA
79.37
LogP / Solubility
WLOGP
-1.23
MLOGP
-1.09
XLogP3
-1.23
Consensus LogP
-1.18
Log S (ESOL)
-0.48
Class (ESOL)
Very soluble
Log S (Ali)
-0.1
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.11
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.66
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
Customers Also Viewed
-
-
-
-
-
4-HYDROXY-PIPERIDINE-3-CARBOXYLIC ACID METHYL ESTER
- CAS RN: 959958-24-8
- Product Code: SSC-211755
-
