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CAS 1176202-63-3 1,3-Di(1-adamantyl)imidazolinium Tetrafluoroborate molecular structure lightbox
CAS RN: 1176202-63-3

1,3-Di(1-adamantyl)imidazolinium Tetrafluoroborate

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  • Product code: ICTD3620
  • Purity/Analytical Methods: >98.0%(HPLC)
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1176202-63-3 / 1,3-bis(1-adamantyl)-4,5-dihydroimidazol-1-ium tetrafluoroborate

1,3-Di(1-adamantyl)imidazolinium Tetrafluoroborate | RefChem:414191 | 679-740-7

Standard CAS: 1176202-63-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1176202-63-3
Multi CAS
Yes
Molecular Formula
C23H35BF4N2
Molecular Weight
426.300000
Exact Mass
426.282942
SMILES
[B-](F)(F)(F)F.C1C[N+](=CN1C23CC4CC(C2)CC(C4)C3)C56CC7CC(C5)CC(C7)C6
InChI
InChI=1S/C23H35N2.BF4/c1-2-25(23-12-19-6-20(13-23)8-21(7-19)14-23)15-24(1)22-9-16-3-17(10-22)5-18(4-16)11-22;2-1(3,4)5/h15-21H,1-14H2;/q+1;-1
InChIKey
ROPJORVKBRTKMW-UHFFFAOYSA-N
Synonyms
1,3-Di(1-adamantyl)imidazolinium Tetrafluoroborate RefChem:414191 679-740-7 MFCD04973307 1,3-bis(1-adamantyl)-4,5-dihydroimidazol-1-ium;tetrafluoroborate

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.96
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
109.89
TPSA
6.25

LogP / Solubility

WLOGP
5.58
MLOGP
4.94
XLogP3
5.58
Consensus LogP
5.37
Log S (ESOL)
-5.87
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.3
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P405, and P501

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