CAS 14221-47-7 Ferric ammonium oxalate molecular structure

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CAS RN: 14221-47-7

Ferric ammonium oxalate

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Product code: starshine_CAS14221-47-7
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14221-47-7 / triazanium;iron(3+);oxalate

Standard CAS: 14221-47-7 Multi CAS: No

Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS

14221-47-7

Multi CAS

Molecular Formula

C6H12FeN3O12

Molecular Weight

374.020000

Exact Mass

373.977033

SMILES

C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].[NH4+].[NH4+].[NH4+].[Fe+3]

InChI

InChI=1S/3C2H2O4.Fe.3H3N/c3*3-1(4)2(5)6;;;;/h3*(H,3,4)(H,5,6);;3*1H3/q;;;+3;;;/p-3

InChIKey

UEUDBBQFZIMOQJ-UHFFFAOYSA-K

Physical Properties

Density

1.78 at 68 °F (USCG, 1999) - Denser than water; will sink Decomposes at 160-170 °C; loses 3 H2O by 100 °C; bright-green, monoclinic, prismatic crystals; Density= 1.78 at 17 °C. Very soluble in water; practically insoluble in alcohol. /Hydrate/

Physical Description

Ferric ammonium oxalate appears as a green crystalline solid. The primary hazard is the threat to the environment. Immediate steps should be taken to limit its spread to the environment. Used in making blueprints. Hydrate: Bright green solid, soluble in water; Light sensitive; [Merck Index] Green solid; [CAMEO]

State

Solid

Computed Properties

Structural Parameters

Heavy atom count

H-bond acceptors

H-bond donors

Molar refractivity

TPSA

350.28

LogP / Solubility

WLOGP

-9.42

MLOGP

-8.26

XLogP3

-9.42

Consensus LogP

-9.03

Log S (ESOL)

3.77

Class (ESOL)

Highly soluble

Log S (Ali)

4.17

Class (Ali)

Highly soluble

Log S (SILICOS-IT)

5.72

Class (SILICOS-IT)

Highly soluble

ADME

GI absorption

Low

BBB permeant

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-11.69

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Egan

Muegge

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Synthetic Accessibility

2.5

Safety & Transport

Pictogram(s)

Irritant

Signal

Warning

GHS Hazard Statements

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H302+H312 (33.3%): Harmful if swallowed or in contact with skin [Warning Acute toxicity, oral; acute toxicity, dermal] H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

Precautionary Statement Codes

P264, P270, P280, P301+P317, P302+P352, P317, P321, P330, P362+P364, and P501 P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+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