CAS RN: 1660137-09-6
Ethanedioic acid, niobium(5+) salt, hydrate (5:2:)
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1660137-09-6
- Purity/Analytical Methods: >99.0%
1660137-09-6 / bis(niobium(5+));oxalate;hydrate
Basic Information
CAS
1660137-09-6
Multi CAS
No
Molecular Formula
C10H2Nb2O21
Molecular Weight
643.920000
Exact Mass
643.721600
SMILES
C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].O.[Nb+5].[Nb+5]
InChI
InChI=1S/5C2H2O4.Nb.H2O/c5*3-1(4)2(5)6;;/h5*(H,3,4)(H,5,6);;1H2
InChIKey
CRIYBCSTIVPHBQ-UHFFFAOYSA-N
Physical Properties
Physical Description
Odorless powder
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
33
H-bond acceptors
20
H-bond donors
1
Molar refractivity
53.68
TPSA
432.8
LogP / Solubility
WLOGP
-18.4
MLOGP
-16.14
XLogP3
-18.4
Consensus LogP
-17.65
Log S (ESOL)
7.76
Class (ESOL)
Highly soluble
Log S (Ali)
8.44
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
11.43
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)
-19.71
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
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H314 (20%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501
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