![CAS 1988699-55-3 Potassium {4-[(dimethylamino)methyl]phenyl}trifluoroborate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1988699-55-3.gif)
CAS RN: 1988699-55-3
Potassium {4-[(dimethylamino)methyl]phenyl}trifluoroborate
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS1988699-55-3
- Purity/Analytical Methods: >99.0%
1988699-55-3 / potassium [4-[(dimethylamino)methyl]phenyl]-trifluoroboranuide
Basic Information
CAS
1988699-55-3
Multi CAS
No
Molecular Formula
C9H12BF3KN
Molecular Weight
241.100000
Exact Mass
241.065196
SMILES
[B-](C1=CC=C(C=C1)CN(C)C)(F)(F)F.[K+]
InChI
InChI=1S/C9H12BF3N.K/c1-14(2)7-8-3-5-9(6-4-8)10(11,12)13;/h3-6H,7H2,1-2H3;/q-1;+1
InChIKey
QCAURXKDHUCWDK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
52.55
TPSA
3.24
LogP / Solubility
WLOGP
-1.19
MLOGP
-1.05
XLogP3
-1.19
Consensus LogP
-1.14
Log S (ESOL)
-0.68
Class (ESOL)
Very soluble
Log S (Ali)
-0.68
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.6
Class (SILICOS-IT)
Very 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)
-5.04
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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