CAS RN: 2096332-85-1
2-Butoxy-3-chloropyridin-4-ylboronic acid
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS2096332-85-1
- Purity/Analytical Methods: >99.0%
2096332-85-1 / (2-butoxy-3-chloro-4-pyridinyl)boronic acid
Basic Information
CAS
2096332-85-1
Multi CAS
No
Molecular Formula
C9H13BClNO3
Molecular Weight
229.470000
Exact Mass
229.067701
SMILES
B(C1=C(C(=NC=C1)OCCCC)Cl)(O)O
InChI
InChI=1S/C9H13BClNO3/c1-2-3-6-15-9-8(11)7(10(13)14)4-5-12-9/h4-5,13-14H,2-3,6H2,1H3
InChIKey
KAQJIVQWEZWPBS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
59.48
TPSA
62.58
LogP / Solubility
WLOGP
0.59
MLOGP
0.53
XLogP3
0.59
Consensus LogP
0.57
Log S (ESOL)
-1.6
Class (ESOL)
Soluble
Log S (Ali)
-1.87
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.24
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
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)
-3.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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