3,7-diamino-5λ4-phenothiazin-5-ylium acetate

• ChemBase ID: 130795
• Molecular Formular: C14H13N3O2S
• Molecular Mass: 287.33692
• Monoisotopic Mass: 287.07284767
• SMILES: CC(=O)[O-].c1cc2c(cc1N)[s+]c1cc(ccc1n2)N
• Canonical SMILES: Nc1ccc2c(c1)[s+]c1c(n2)ccc(c1)N.[O-]C(=O)C
• 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
• InChIKey: OWXBIRAFHWASMS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-diamino-5λ^4-phenothiazin-5-ylium acetate; 3,7-diamino-5λ^4,10-phenothiazin-5-ylium acetate
• IUPAC Traditional name: thionine(1+) acetate
• Synonyms: Thionin acetate; 3,7-Diamino-5-phenothiazinium acetate; Lauth’s violet; Thionin acetate salt; 硫堇,劳氏紫

Database IDs

• CAS Number: 78338-22-4
• MDL Number: MFCD00081194
• Beilstein Number: 4345073
• PubChem SID: 162225073; 24900243; 24888537; 24900137; 24889155
• PubChem CID: 2724414
• Color Index Number: 52000

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.73964494
• LogD (pH = 7.4): 0.7393676
• Log P: 0.739364
• Molar Refractivity: 67.5195 cm^3
• Polarizability: 27.16413 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 598 nm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: certified by the Biological Stain Commission; for microscopy (Bact., Bot., Hist.)
• Compostion: Dye content, ≥85%; Dye content, 85%
• Empirical Formula (Hill Notation): C12H9N3S · C2H4O2

DETAILS

Sigma Aldrich - T7029

Application
For use as a general nuclear stain for chromatin and mucin; for staining Nissl granules by end-point buffering and for showing malignant cells in frozen biopsy sections; and as a stain for semi-thin sections of plant material for light microscopy.
包装
5, 25 g in glass bottle
Suitability
Certified for use in Churukian-Schenk thionine method; Stoughton′s method for plant material.

Sigma Aldrich - 861340

Application
A metachromic cationic dye. Widely used as a biological stain especially in histology.
Packaging
5, 25 g in glass bottle