1,3-diamino-7-(diethylamino)-8-methyl-5$l^{4},10-phenoxazin-5-ylium chloride

• ChemBase ID: 103077
• Molecular Formular: C17H21ClN4O
• Molecular Mass: 332.82784
• Monoisotopic Mass: 332.14038899
• SMILES: [Cl-].CCN(CC)c1cc2[o+]c3c(nc2cc1C)c(N)cc(N)c3
• Canonical SMILES: CCN(c1cc2[o+]c3cc(N)cc(c3nc2cc1C)N)CC.[Cl-]
• InChI: InChI=1S/C17H21N4O.ClH/c1-4-21(5-2)14-9-15-13(6-10(14)3)20-17-12(19)7-11(18)8-16(17)22-15;/h6-9H,4-5,18-19H2,1-3H3;1H/q+1;/p-1
• InChIKey: XBFUWVRRUMSFPH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diamino-7-(diethylamino)-8-methyl-5$l^{4},10-phenoxazin-5-ylium chloride
• IUPAC Traditional name: 1,3-diamino-7-(diethylamino)-8-methyl-5$l^{4},10-phenoxazin-5-ylium chloride
• Synonyms: Brilliant Blue C; Brilliant Cresyl Blue ALD; BRILLIANT CRESYL BLUE

Database IDs

• CAS Number: 81029-05-2
• EC Number: 279-675-0
• PubChem SID: 162091213
• PubChem CID: 82377

CALCULATED PROPERTIES

• Acid pKa: 15.629827
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2464466
• LogD (pH = 7.4): 3.246549
• Log P: 3.2465503
• Molar Refractivity: 92.0809 cm^3
• Polarizability: 35.579414 Å^3
• Polar Surface Area: 81.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233-235°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: SP7687600

Product Information

• Purity: Dye Content ~55%

DETAILS

MP Biomedicals - 02150515

C.I. 51010
Dye content: ~ 55%