7-(dimethylamino)-3H-phenothiazin-3-one

• ChemBase ID: 104335
• Molecular Formular: C14H12N2OS
• Molecular Mass: 256.32288
• Monoisotopic Mass: 256.06703401
• SMILES: CN(C)c1cc2c(cc1)nc1ccc(=O)cc1s2
• Canonical SMILES: O=c1ccc2c(c1)sc1c(n2)ccc(c1)N(C)C
• InChI: InChI=1S/C14H12N2OS/c1-16(2)9-3-5-11-13(7-9)18-14-8-10(17)4-6-12(14)15-11/h3-8H,1-2H3
• InChIKey: ALJHHTHBYJROOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(dimethylamino)-3H-phenothiazin-3-one
• IUPAC Traditional name: 7-(dimethylamino)phenothiazin-3-one
• Synonyms: EOSIN METHYLENE VIOLET; METHYLENE VIOLET; Methylene Violet (Bernthsen)

Database IDs

• CAS Number: 2516-05-4
• EC Number: 219-733-4
• MDL Number: MFCD00005064
• PubChem SID: 162091525; 24852949
• PubChem CID: 73024
• Color Index Number: 52041

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6585658
• LogD (pH = 7.4): 2.6603305
• Log P: 2.6603532
• Molar Refractivity: 80.8156 cm^3
• Polarizability: 28.093187 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 °C (dec.)(lit.)
• Absorption Wavelength: λmax 580 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3

Product Information

• Purity: Dye Content ~80%
• Grade: certified by the Biological Stain Commission
• Compostion: Dye content, ≥65%
• Empirical Formula (Hill Notation): C14H12N2OS

DETAILS

MP Biomedicals - 02155536

C.I. 52041 Dye content: ~ 80%

MP Biomedicals - 05210737

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 216313

Packaging
1, 10 g in glass bottle
Suitability
Certified for use as a constituent of MacNeal′s tetrachrome stain for blood.