3,7-diamino-5λ4,10-phenothiazin-5-ylium perchlorate

• ChemBase ID: 158582
• Molecular Formular: C12H10ClN3O4S
• Molecular Mass: 327.7435
• Monoisotopic Mass: 327.0080545
• SMILES: c1cc2c(cc1N)[s+]c1cc(ccc1n2)N.[O-][Cl](=O)(=O)=O
• Canonical SMILES: [O-][Cl](=O)(=O)=O.Nc1ccc2c(c1)[s+]c1c(n2)ccc(c1)N
• InChI: InChI=1S/C12H10N3S.ClHO4/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9;2-1(3,4)5/h1-6H,13-14H2;(H,2,3,4,5)/q+1;/p-1
• InChIKey: ZXCLWPMKLDYDDF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-diamino-5λ^4,10-phenothiazin-5-ylium perchlorate
• IUPAC Traditional name: thionine(1+) perchlorate
• Synonyms: Thionin perchlorate; 硫堇高氯酸

Database IDs

• CAS Number: 25137-58-0
• EC Number: 246-647-4
• MDL Number: MFCD00075221
• PubChem SID: 24860911; 162252718
• PubChem CID: 9927409

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

• Melting Point: >300 °C(lit.)
• Absorption Wavelength: λmax 600 nm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C12H10ClN3O4S

DETAILS

Sigma Aldrich - 341150

Packaging
10 g in glass bottle