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CAS 1286278-35-0 3-([Pentafluorothio)benzeneboronicacid,pinacolester molecular structure lightbox
CAS RN: 1286278-35-0

3-([Pentafluorothio)benzeneboronicacid,pinacolester

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4 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250119 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
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Batchno.20260525 100mg In stock Shanghai Inquiry
Batchno.20251208 1g In stock Shanghai Inquiry
Batchno.20250608 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1286278-35-0
  • Purity/Analytical Methods: >99.0%
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1286278-35-0 / pentafluoro-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-lambda6-sulfane

Standard CAS: 1286278-35-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1286278-35-0
Multi CAS
No
Molecular Formula
C12H16BF5O2S
Molecular Weight
330.130000
Exact Mass
330.088422
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)S(F)(F)(F)(F)F
InChI
InChI=1S/C12H16BF5O2S/c1-11(2)12(3,4)20-13(19-11)9-6-5-7-10(8-9)21(14,15,16,17)18/h5-8H,1-4H3
InChIKey
ISODYTWOQOJZFY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
73.56
TPSA
18.46

LogP / Solubility

WLOGP
4.64
MLOGP
4.1
XLogP3
4.64
Consensus LogP
4.46
Log S (ESOL)
-4.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.62
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.9
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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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