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Thionin Acetate Salt

CAT: 0572-TRC-T367755-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-T367755-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
78338-22-4
Synonyms
3,7-Diaminophenothiazin-5-ium Acetate; Thionin Acetate; Thionine Acetate; 3,7-Diamino-phenothiazin-5-ium Acetate
Hazard Statement
Causes skin irritation
Purity
>95% (HPLC)
Smiles
O=C(C)[O-].NC1=CC=C2N=C3C=CC(N)=CC3=[S+]C2=C1
Molecular Formula
C12H10N3S •C2H3O2
Molecular Weight
287.33
InChI
InChI=1S/C12H10N3S.C2H4O2/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9;1-2(3)4/h1-6H,13-14H2;1H3,(H,3,4)/q+1;/p-1
Additionnal Information
IUPAC name: 3,7-diaminophenothiazin-5-ium acetate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Thionine acetate

Thionine acetate is an organic salt. It has a role as a fluorochrome. It contains a thionine cation.

CAS Number78338-22-4
PubChem CID2724414
IUPAC Name(7-aminophenothiazin-3-ylidene)azanium acetate
Molecular FormulaC14H13N3O2S
Molecular Weight287.34
Topological Polar Surface Area129
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Heavy Atom Count20
Formal Charge0
Complexity414
SMILES
CC(=O)[O-].C1=CC2=C(C=C1N)SC3=CC(=[NH2+])C=CC3=N2
InChI
InChI=1S/C12H9N3S.C2H4O2/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9;1-2(3)4/h1-6,13H,14H2;1H3,(H,3,4)
InChIKey
JOIRQYHDJINFGA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Thionine acetate
CAS: 78338-22-4
CID: 2724414
Formula: C14H13N3O2S
MW: 287.34
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight287.34
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Exact Mass287.07284784
Monoisotopic Mass287.07284784
Topological Polar Surface Area129 Ų
Heavy Atom Count20
Formal Charge0
Complexity414
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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