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CAS 1186667-20-8 Potassium cyclohexene-1-trifluoroborate molecular structure lightbox
CAS RN: 1186667-20-8

Potassium cyclohexene-1-trifluoroborate

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Batchno.20260606 100mg / 250mg / 500mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1186667-20-8
  • Purity/Analytical Methods: >99.0%
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1186667-20-8 / potassium cyclohexen-1-yl(trifluoro)boranuide

DTXSID00717202 | Potassium (cyclohex-1-en-1-yl)(trifluoro)borate(1-) | RefChem:373666

Standard CAS: 1186667-20-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1186667-20-8
Multi CAS
Yes
Molecular Formula
C6H9BF3K
Molecular Weight
188.040000
Exact Mass
188.038646
SMILES
[B-](C1=CCCCC1)(F)(F)F.[K+]
InChI
InChI=1S/C6H9BF3.K/c8-7(9,10)6-4-2-1-3-5-6;/h4H,1-3,5H2;/q-1;+1
InChIKey
HGMUFAMKMWVCQO-UHFFFAOYSA-N
Synonyms
DTXSID00717202 Potassium (cyclohex-1-en-1-yl)(trifluoro)borate(1-) RefChem:373666 DTXCID30667948 Potassium cyclohex-1-en-1-yltrifluoroborate

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
35.63
TPSA
0.0000

LogP / Solubility

WLOGP
-0.12
MLOGP
-0.11
XLogP3
-0.12
Consensus LogP
-0.12
Log S (ESOL)
-0.86
Class (ESOL)
Very soluble
Log S (Ali)
-1.01
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.9
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)
-3.95

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
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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