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CAS 12244-51-8 NICKEL(II) CARBONATE BASIC TETRAHYDRATE molecular structure lightbox
CAS RN: 12244-51-8

NICKEL(II) CARBONATE BASIC TETRAHYDRATE

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  • Product code: starshine_CAS12244-51-8
  • Purity/Analytical Methods: >99.0%
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12244-51-8 / nickel;bis(nickel(2+));dicarbonate;decahydrate

Standard CAS: 12244-51-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
12244-51-8
Multi CAS
No
Molecular Formula
C2H20Ni5O16
Molecular Weight
593.640000
Exact Mass
591.747290
SMILES
C(=O)([O-])[O-].C(=O)([O-])[O-].O.O.O.O.O.O.O.O.O.O.[Ni].[Ni].[Ni].[Ni+2].[Ni+2]
InChI
InChI=1S/2CH2O3.5Ni.10H2O/c2*2-1(3)4;;;;;;;;;;;;;;;/h2*(H2,2,3,4);;;;;;10*1H2/q;;;;;2*+2;;;;;;;;;;/p-4
InChIKey
KSQJQIDWVHEXCI-UHFFFAOYSA-J

Computed Properties

Structural Parameters

Heavy atom count
23
H-bond acceptors
6
H-bond donors
10
Molar refractivity
46.93
TPSA
441.38

LogP / Solubility

WLOGP
-13.15
MLOGP
-11.53
XLogP3
-13.15
Consensus LogP
-12.61
Log S (ESOL)
4.77
Class (ESOL)
Highly soluble
Log S (Ali)
5.07
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
7.4
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)
-15.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant Health Hazard
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] 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]
Precautionary Statement Codes
P203, P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501

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