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CAS 121461-69-6 [[(3,5-Dimethyl-4-sulfo-1H-pyrrol-2-yl)(3,5-dimethyl-4-sulfo-2H-pyrrol-2-ylidene)methyl]methane](difluoroborane) Disodium Salt molecular structure lightbox
CAS RN: 121461-69-6

[[(3,5-Dimethyl-4-sulfo-1H-pyrrol-2-yl)(3,5-dimethyl-4-sulfo-2H-pyrrol-2-ylidene)methyl]methane](difluoroborane) Disodium Salt

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  • Product code: ICTD4593
  • Purity/Analytical Methods: >96.0%(HPLC)
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121461-69-6 / disodium;2,2-difluoro-4,6,8,10,12-pentamethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-disulfonate

Standard CAS: 121461-69-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
121461-69-6
Multi CAS
No
Molecular Formula
C14H15BF2N2Na2O6S2
Molecular Weight
466.200000
Exact Mass
466.022804
SMILES
[B-]1(N2C(=C(C(=C2C(=C3[N+]1=C(C(=C3C)S(=O)(=O)[O-])C)C)C)S(=O)(=O)[O-])C)(F)F.[Na+].[Na+]
InChI
InChI=1S/C14H17BF2N2O6S2.2Na/c1-6-11-7(2)13(26(20,21)22)9(4)18(11)15(16,17)19-10(5)14(27(23,24)25)8(3)12(6)19;;/h1-5H3,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2
InChIKey
FBAASMARNAYERO-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
5
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
7
Molar refractivity
91.17
TPSA
122.34

LogP / Solubility

WLOGP
-4.71
MLOGP
-4.11
XLogP3
-4.71
Consensus LogP
-4.51
Log S (ESOL)
0.24
Class (ESOL)
Highly soluble
Log S (Ali)
0.02
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.98
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)
-8.91

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
2.5

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]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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