CAS 10102-90-6 Copper pyrophosphate molecular structure

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CAS RN: 10102-90-6

Copper pyrophosphate

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Product code: starshine_CAS10102-90-6
Purity/Analytical Methods: >99.0%

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10102-90-6 / copper phosphono dihydrogen phosphate

Dicopper pyrophosphate | DTXSID20872549 | DIPHOSPHORIC ACID, COPPER(2+) SALT (1:2)

Standard CAS: 10102-90-6 Multi CAS: Yes

Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS

10102-90-6

Multi CAS

Yes

Molecular Formula

CuH4O7P2+2

Molecular Weight

241.520000

Exact Mass

240.872824

SMILES

OP(=O)(O)OP(=O)(O)O.[Cu+2]

InChI

InChI=1S/Cu.H4O7P2/c;1-8(2,3)7-9(4,5)6/h;(H2,1,2,3)(H2,4,5,6)/q+2;

InChIKey

LCSAYGBGVLEKPO-UHFFFAOYSA-N

Synonyms

Dicopper pyrophosphate DTXSID20872549 DIPHOSPHORIC ACID, COPPER(2+) SALT (1:2) RefChem:1083791 DTXCID10820195

Physical Properties

Physical Description

Liquid Light blue solid; [HSDB] Insoluble in water; [Ullmann]

State

Solid

Computed Properties

Structural Parameters

Heavy atom count

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

25.17

TPSA

124.29

LogP / Solubility

WLOGP

-0.81

MLOGP

-0.71

XLogP3

-0.81

Consensus LogP

-0.78

Log S (ESOL)

-0.69

Class (ESOL)

Very soluble

Log S (Ali)

-0.95

Class (Ali)

Very soluble

Log S (SILICOS-IT)

-0.79

Class (SILICOS-IT)

Very soluble

ADME

GI absorption

Low

BBB permeant

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-4.77

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Synthetic Accessibility

1.5

Safety & Transport

Pictogram(s)

Irritant Environmental Hazard

Signal

Warning

GHS Hazard Statements

H319 (97.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (96.4%): Harmful if inhaled [Warning Acute toxicity, inhalation] H400 (97.8%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (22.5%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] H411 (97.8%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

Precautionary Statement Codes

P261, P264+P265, P271, P273, P280, P304+P340, P305+P351+P338, P317, P337+P317, P391, and P501