CAS RN: 1218790-57-8
2-Fluorobiphenyl-3-ylboronic acid
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1218790-57-8
- Purity/Analytical Methods: >99.0%
1218790-57-8 / (2-fluoro-3-phenylphenyl)boronic acid
Basic Information
CAS
1218790-57-8
Multi CAS
No
Molecular Formula
C12H10BFO2
Molecular Weight
216.020000
Exact Mass
216.075788
SMILES
B(C1=C(C(=CC=C1)C2=CC=CC=C2)F)(O)O
InChI
InChI=1S/C12H10BFO2/c14-12-10(9-5-2-1-3-6-9)7-4-8-11(12)13(15)16/h1-8,15-16H
InChIKey
VLUZUMHBJXPCRW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
61.66
TPSA
40.46
LogP / Solubility
WLOGP
1.17
MLOGP
1.03
XLogP3
1.17
Consensus LogP
1.12
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.28
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)
-3.21
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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