CAS RN: 12046-04-7
AMMONIUM PENTABORATE TETRAHYDRATE
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS12046-04-7
- Purity/Analytical Methods: >99.0%
12046-04-7 / nonaazanium;pentaborate;tetrahydrate
nonaazanium;pentaborate;tetrahydrate | DTXSID80721347 | OJAJAQRDJBKPPU-UHFFFAOYSA-W
Basic Information
CAS
12046-04-7
Multi CAS
Yes
Molecular Formula
B5H44N9O19-6
Molecular Weight
528.500000
Exact Mass
528.325503
SMILES
B([O-])([O-])[O-].B([O-])([O-])[O-].B([O-])([O-])[O-].B([O-])([O-])[O-].B([O-])([O-])[O-].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].O.O.O.O
InChI
InChI=1S/5BO3.9H3N.4H2O/c5*2-1(3)4;;;;;;;;;;;;;/h;;;;;9*1H3;4*1H2/q5*-3;;;;;;;;;;;;;/p+9
InChIKey
OJAJAQRDJBKPPU-UHFFFAOYSA-W
Synonyms
nonaazanium;pentaborate;tetrahydrate
DTXSID80721347
OJAJAQRDJBKPPU-UHFFFAOYSA-W
nonaammonium;pentaborate;tetrahydrate
B5H44N9O19-6
Computed Properties
Structural Parameters
Heavy atom count
33
H-bond acceptors
15
H-bond donors
9
Molar refractivity
97.09
TPSA
800.4
LogP / Solubility
WLOGP
-19.65
MLOGP
-17.25
XLogP3
-19.65
Consensus LogP
-18.85
Log S (ESOL)
9.26
Class (ESOL)
Highly soluble
Log S (Ali)
10.3
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
13.22
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-19.9
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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