CAS RN: 156942-21-1
4-fluorophenylboronic acid-1,3-propanediol ester
Product Availability
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS156942-21-1
- Purity/Analytical Methods: >99.0%
156942-21-1 / 2-(4-fluorophenyl)-1,3,2-dioxaborinane
Basic Information
CAS
156942-21-1
Multi CAS
No
Molecular Formula
C9H10BFO2
Molecular Weight
179.990000
Exact Mass
180.075788
SMILES
B1(OCCCO1)C2=CC=C(C=C2)F
InChI
InChI=1S/C9H10BFO2/c11-9-4-2-8(3-5-9)10-12-6-1-7-13-10/h2-5H,1,6-7H2
InChIKey
BVFPBWCLIYGSMJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
48.31
TPSA
18.46
LogP / Solubility
WLOGP
0.96
MLOGP
0.84
XLogP3
0.96
Consensus LogP
0.92
Log S (ESOL)
-1.83
Class (ESOL)
Soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.74
Class (SILICOS-IT)
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)
-3.14
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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