CAS RN: 1337912-87-4
B-(4-Methyl-5-pyriMidinyl)Boronic acid
Product Availability
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4 package records3 with current stock1 grade group
- Product code: LINB889902
1337912-87-4 / (4-methylpyrimidin-5-yl)boronic acid
Basic Information
CAS
1337912-87-4
Multi CAS
No
Molecular Formula
C5H7BN2O2
Molecular Weight
137.930000
Exact Mass
138.060058
SMILES
B(C1=CN=CN=C1C)(O)O
InChI
InChI=1S/C5H7BN2O2/c1-4-5(6(9)10)2-7-3-8-4/h2-3,9-10H,1H3
InChIKey
JEZGDIQZAMOHQF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
36.59
TPSA
66.24
LogP / Solubility
WLOGP
-1.54
MLOGP
-1.36
XLogP3
-1.54
Consensus LogP
-1.48
Log S (ESOL)
-0.11
Class (ESOL)
Very soluble
Log S (Ali)
0.42
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.6
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)
-4.65
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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