CAS RN: 1001907-70-5
5-ethylpyridin-3-ylboronic acid
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1001907-70-5
- Purity/Analytical Methods: >99.0%
1001907-70-5 / (5-ethyl-3-pyridinyl)boronic acid
(5-Ethylpyridin-3-yl)boronic acid | 5-ethylpyridin-3-ylboronic acid | 5-ETHYLPYRIDINE-3-BORONIC ACID
Basic Information
CAS
1001907-70-5
Multi CAS
No
Molecular Formula
C7H10BNO2
Molecular Weight
150.970000
Exact Mass
151.080459
SMILES
B(C1=CC(=CN=C1)CC)(O)O
InChI
InChI=1S/C7H10BNO2/c1-2-6-3-7(8(10)11)5-9-4-6/h3-5,10-11H,2H2,1H3
InChIKey
ZTBRRDJHPKCUIG-UHFFFAOYSA-N
Synonyms
(5-Ethylpyridin-3-yl)boronic acid
5-ethylpyridin-3-ylboronic acid
5-ETHYLPYRIDINE-3-BORONIC ACID
Boronic acid, B-(5-ethyl-3-pyridinyl)-
MFCD12964566
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
43.44
TPSA
53.35
LogP / Solubility
WLOGP
-0.68
MLOGP
-0.6
XLogP3
-0.68
Consensus LogP
-0.65
Log S (ESOL)
-0.62
Class (ESOL)
Very soluble
Log S (Ali)
-0.31
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.32
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)
-4.12
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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