CAS RN: 2377605-97-3
(4-(cyclopropylmethoxy)-2,6-difluorophenyl)boronicacid
Product Availability
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS2377605-97-3
- Purity/Analytical Methods: >99.0%
2377605-97-3 / [4-(cyclopropylmethoxy)-2,6-difluorophenyl]boronic acid
Basic Information
CAS
2377605-97-3
Multi CAS
No
Molecular Formula
C10H11BF2O3
Molecular Weight
228.000000
Exact Mass
228.076931
SMILES
B(C1=C(C=C(C=C1F)OCC2CC2)F)(O)O
InChI
InChI=1S/C10H11BF2O3/c12-8-3-7(16-5-6-1-2-6)4-9(13)10(8)11(14)15/h3-4,6,14-15H,1-2,5H2
InChIKey
PDBCTMNIDSXOAC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
54.4
TPSA
49.69
LogP / Solubility
WLOGP
0.43
MLOGP
0.38
XLogP3
0.43
Consensus LogP
0.41
Log S (ESOL)
-1.54
Class (ESOL)
Soluble
Log S (Ali)
-1.74
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.98
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)
-3.8
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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