Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.25g, 1g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
1169748-84-8 / (5-amino-3-pyridinyl)boronic acid
(5-Aminopyridin-3-yl)boronic acid | 5-Aminopyridin-3-ylboronic acid | 5-Aminopyridine-3-boronic acid
Basic Information
CAS
1169748-84-8
Multi CAS
No
Molecular Formula
C5H7BN2O2
Molecular Weight
137.930000
Exact Mass
138.060058
SMILES
B(C1=CC(=CN=C1)N)(O)O
InChI
InChI=1S/C5H7BN2O2/c7-5-1-4(6(9)10)2-8-3-5/h1-3,9-10H,7H2
InChIKey
RKZHYRRFTYDWTH-UHFFFAOYSA-N
Synonyms
(5-Aminopyridin-3-yl)boronic acid
5-Aminopyridin-3-ylboronic acid
5-Aminopyridine-3-boronic acid
3-AMINOPYRIDINE-5-BORONIC ACID
MFCD07374883
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
3
Molar refractivity
38.48
TPSA
79.37
LogP / Solubility
WLOGP
-1.66
MLOGP
-1.47
XLogP3
-1.66
Consensus LogP
-1.6
Log S (ESOL)
-0.03
Class (ESOL)
Very soluble
Log S (Ali)
0.5
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.7
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)
-4.74
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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