CAS RN: 1220219-43-1
3,4-Difluoro-5-hydroxyphenylboronic acid, pinacol ester
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1220219-43-1
- Purity/Analytical Methods: >99.0%
1220219-43-1 / 2,3-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
Basic Information
CAS
1220219-43-1
Multi CAS
No
Molecular Formula
C12H15BF2O3
Molecular Weight
256.060000
Exact Mass
256.108231
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C(=C2)F)F)O
InChI
InChI=1S/C12H15BF2O3/c1-11(2)12(3,4)18-13(17-11)7-5-8(14)10(15)9(16)6-7/h5-6,16H,1-4H3
InChIKey
WFXXJGVHPGKWNF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
63.74
TPSA
38.69
LogP / Solubility
WLOGP
1.97
MLOGP
1.74
XLogP3
1.97
Consensus LogP
1.89
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.08
Class (SILICOS-IT)
Poorly 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)
-2.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): 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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