CAS RN: 1177399-08-4
1177399-08-4
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1177399-08-4
- Purity/Analytical Methods: >99.0%
1177399-08-4 / 2-(4-fluoro-3-methylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane
2-(4-fluoro-3-methylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane | MFCD31700570 | BS-47302
Basic Information
CAS
1177399-08-4
Multi CAS
No
Molecular Formula
C12H16BFO2
Molecular Weight
222.070000
Exact Mass
222.122738
SMILES
B1(OCC(CO1)(C)C)C2=CC(=C(C=C2)F)C
InChI
InChI=1S/C12H16BFO2/c1-9-6-10(4-5-11(9)14)13-15-7-12(2,3)8-16-13/h4-6H,7-8H2,1-3H3
InChIKey
IONBNTLDYCNOQH-UHFFFAOYSA-N
Synonyms
2-(4-fluoro-3-methylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane
MFCD31700570
BS-47302
CS-0198269
H11774
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
62.21
TPSA
18.46
LogP / Solubility
WLOGP
1.9
MLOGP
1.68
XLogP3
1.9
Consensus LogP
1.83
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
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)
-2.72
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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