CAS RN: 1586045-40-0
Boronic acid, B-(2,6-difluoro-3-methylphenyl)-
Product Availability
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5 package records3 with current stock1 grade group
- Product code: starshine_CAS1586045-40-0
- Purity/Analytical Methods: >99.0%
1586045-40-0 / (2,6-difluoro-3-methylphenyl)boronic acid
Basic Information
CAS
1586045-40-0
Multi CAS
No
Molecular Formula
C7H7BF2O2
Molecular Weight
171.940000
Exact Mass
172.050716
SMILES
B(C1=C(C=CC(=C1F)C)F)(O)O
InChI
InChI=1S/C7H7BF2O2/c1-4-2-3-5(9)6(7(4)10)8(11)12/h2-3,11-12H,1H3
InChIKey
LYEXPRVYGCOGMB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
40.92
TPSA
40.46
LogP / Solubility
WLOGP
-0.05
MLOGP
-0.04
XLogP3
-0.05
Consensus LogP
-0.05
Log S (ESOL)
-1.18
Class (ESOL)
Soluble
Log S (Ali)
-0.94
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.86
Class (SILICOS-IT)
Very 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
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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![CAS 1587727-31-8 2-((S)-1-((2S,5R)-5-(4-CHLORO-5-FLUORO-2-(TRIFLUOROMETHYL)PHENYL)TETRAHYDROFURAN-2-YL)ETHYL)-7-(4-METHYL-1H-IMIDAZOL-1-YL)-3,4-DIHYDRO-2H-PYRIDO[1,2-A]PYRAZINE-1,6-DIONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1587727-31-8.gif)
