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CAS 850623-77-7 POTASSIUM (2-METHYLTHIOPHENYL)TRIFLUOROBORATE molecular structure lightbox
CAS RN: 850623-77-7

POTASSIUM (2-METHYLTHIOPHENYL)TRIFLUOROBORATE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250201 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS850623-77-7
  • Purity/Analytical Methods: >99.0%
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850623-77-7 / potassium trifluoro-(2-methylsulfanylphenyl)boranuide

Standard CAS: 850623-77-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
850623-77-7
Multi CAS
Yes
Molecular Formula
BC7F3H7KS
Molecular Weight
230.100000
Exact Mass
229.995068
InChI
InChI=1S/C7H7BF3S.K/c1-12-7-5-3-2-4-6(7)8(9,10)11;/h2-5H,1H3;/q-1;+1
InChIKey
ACOYJOWMHXJLJP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
46.94
TPSA
25.3000

LogP / Solubility

WLOGP
-0.53
MLOGP
-0.47
XLogP3
-0.53
Consensus LogP
-0.51
Log S (ESOL)
-1.14
Class (ESOL)
Soluble
Log S (Ali)
-1.06
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.95
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-4.5

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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