CAS RN: 1627839-42-2
2-(Cyclopropylmethoxy)-4-fluorophenylboronic acid
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1627839-42-2
- Purity/Analytical Methods: >99.0%
1627839-42-2 / [2-(cyclopropylmethoxy)-4-fluorophenyl]boronic acid
Basic Information
CAS
1627839-42-2
Multi CAS
No
Molecular Formula
C10H12BFO3
Molecular Weight
210.010000
Exact Mass
210.086353
SMILES
B(C1=C(C=C(C=C1)F)OCC2CC2)(O)O
InChI
InChI=1S/C10H12BFO3/c12-8-3-4-9(11(13)14)10(5-8)15-6-7-1-2-7/h3-5,7,13-14H,1-2,6H2
InChIKey
VXIFCATYYMRAES-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
54.44
TPSA
49.69
LogP / Solubility
WLOGP
0.29
MLOGP
0.26
XLogP3
0.29
Consensus LogP
0.28
Log S (ESOL)
-1.36
Class (ESOL)
Soluble
Log S (Ali)
-1.49
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.75
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)
-3.79
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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