CAS RN: 1160186-73-1
Potassium (3-aminophenyl)trifluoroboranuide
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1160186-73-1
- Purity/Analytical Methods: >99.0%
1160186-73-1 / potassium (3-aminophenyl)-trifluoroboranuide
potassium (3-aminophenyl)trifluoroboranuide | RefChem:867409 | 806-822-3
Basic Information
CAS
1160186-73-1
Multi CAS
No
Molecular Formula
C6H6BF3KN
Molecular Weight
199.030000
Exact Mass
199.018245
SMILES
[B-](C1=CC(=CC=C1)N)(F)(F)F.[K+]
InChI
InChI=1S/C6H6BF3N.K/c8-7(9,10)5-2-1-3-6(11)4-5;/h1-4H,11H2;/q-1;+1
InChIKey
GOLZDNNXPDXFRS-UHFFFAOYSA-N
Synonyms
potassium (3-aminophenyl)trifluoroboranuide
RefChem:867409
806-822-3
Potassium (3-aminophenyl)trifluoroborate
MFCD09992971
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
39.57
TPSA
26.02
LogP / Solubility
WLOGP
-1.67
MLOGP
-1.47
XLogP3
-1.67
Consensus LogP
-1.6
Log S (ESOL)
-0.32
Class (ESOL)
Very soluble
Log S (Ali)
0.02
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.31
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.12
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501
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