3,7-diamino-5$l^{4},10-phenothiazin-5-ylium chloride

• ChemBase ID: 108023
• Molecular Formular: C12H10ClN3S
• Molecular Mass: 263.7459
• Monoisotopic Mass: 263.02839602
• SMILES: [Cl-].Nc1cc2[s+]c3cc(N)ccc3nc2cc1
• Canonical SMILES: Nc1ccc2c(c1)[s+]c1c(n2)ccc(c1)N.[Cl-]
• InChI: InChI=1S/C12H10N3S.ClH/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9;/h1-6H,13-14H2;1H/q+1;/p-1
• InChIKey: ANRHNWWPFJCPAZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-diamino-5$l^{4},10-phenothiazin-5-ylium chloride
• IUPAC Traditional name: thionine(1+) chloride
• Synonyms: THIONINE; LAUTH'S VIOLET

Database IDs

• CAS Number: 581-64-6
• PubChem SID: 162095064
• PubChem CID: 65043

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

Safety Information

• RTECS: SN5425000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39

DETAILS

MP Biomedicals - 05205782

MP Biomedicals Rare Chemical collection