CAS RN: 1346416-71-4
FK 102 Co(III) PF6 salt
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1346416-71-4
- Purity/Analytical Methods: >99.0%
1346416-71-4 / cobalt(3+);tris(2-pyrazol-1-ylpyridine)
Basic Information
CAS
1346416-71-4
Multi CAS
No
Molecular Formula
C24H21CoN9+3
Molecular Weight
494.400000
Exact Mass
494.125185
SMILES
C1=CC=NC(=C1)N2C=CC=N2.C1=CC=NC(=C1)N2C=CC=N2.C1=CC=NC(=C1)N2C=CC=N2.[Co+3]
InChI
InChI=1S/3C8H7N3.Co.3F6P/c3*1-2-5-9-8(4-1)11-7-3-6-10-11;;3*1-7(2,3,4,5)6/h3*1-7H;;;;/q;;;+3;3*-1
InChIKey
GUZXGWSQBSYJEN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
33
Rotatable bonds
3
H-bond acceptors
9
Molar refractivity
124.08
TPSA
92.13
LogP / Solubility
WLOGP
3.8
MLOGP
3.38
XLogP3
3.8
Consensus LogP
3.66
Log S (ESOL)
-5.82
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.36
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.39
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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