3,7-bis(dimethylamino)-5λ4-phenothiazin-5-ylium trihydrate chloride

• ChemBase ID: 295481
• Molecular Formular: C16H24ClN3O3S
• Molecular Mass: 373.89806
• Monoisotopic Mass: 373.12269032
• SMILES: CN(C)c1ccc2c(c1)[s+]c1cc(ccc1n2)N(C)C.O.O.O.[Cl-]
• Canonical SMILES: CN(c1ccc2c(c1)[s+]c1c(n2)ccc(c1)N(C)C)C.O.O.O.[Cl-]
• InChI: InChI=1S/C16H18N3S.ClH.3H2O/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;;;;/h5-10H,1-4H3;1H;3*1H2/q+1;;;;/p-1
• InChIKey: XQAXGZLFSSPBMK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-bis(dimethylamino)-5λ^4-phenothiazin-5-ylium trihydrate chloride
• IUPAC Traditional name: 3,7-bis(dimethylamino)-5λ^4-phenothiazin-5-ylium trihydrate chloride
• Synonyms: Basic Blue 9; C.I. 52015; Methylene Blue, high purity, biological stain; 亚甲基兰, 高纯,生物着色剂

Database IDs

• CAS Number: 122965-43-9
• EC Number: 200-515-2
• MDL Number: MFCD00150006
• Beilstein Number: 3599847
• Merck Index: 146060
• PubChem SID: 180681012
• PubChem CID: 104827

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.612983
• LogD (pH = 7.4): 2.6132996
• Log P: 2.6133037
• Molar Refractivity: 86.9759 cm^3
• Polarizability: 34.550526 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 180°C dec.

Safety Information

• RTECS: SO5600000
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36-60
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P264-P270-P301+P312-P330-P501A