3,7-bis(diethylamino)-5λ4,10-phenoxazin-5-ylium chloride

• ChemBase ID: 103708
• Molecular Formular: C20H26ClN3O
• Molecular Mass: 359.89294
• Monoisotopic Mass: 359.17644015
• SMILES: [Cl-].CCN(CC)c1cc2[o+]c3c(ccc(c3)N(CC)CC)nc2cc1
• Canonical SMILES: CCN(c1ccc2c(c1)[o+]c1c(n2)ccc(c1)N(CC)CC)CC.[Cl-]
• InChI: InChI=1S/C20H26N3O.ClH/c1-5-22(6-2)15-9-11-17-19(13-15)24-20-14-16(23(7-3)8-4)10-12-18(20)21-17;/h9-14H,5-8H2,1-4H3;1H/q+1;/p-1
• InChIKey: IURGIPVDZKDLIX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-bis(diethylamino)-5λ^4,10-phenoxazin-5-ylium chloride; 3,7-bis(diethylamino)-5$l^{4},10-phenoxazin-5-ylium chloride
• IUPAC Traditional name: oxazine-1 chloride
• Synonyms: Basic Blue 3; C.I. 51004; BASIC BLUE 3

Database IDs

• CAS Number: 33203-82-6
• EC Number: 251-403-5
• MDL Number: MFCD00011928
• PubChem SID: 162090428; 24863537
• PubChem CID: 118408
• Color Index Number: 51004

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.212529
• LogD (pH = 7.4): 5.2126393
• Log P: 5.212641
• Molar Refractivity: 101.5647 cm^3
• Polarizability: 40.0903 Å^3
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 205 °C (dec.)(lit.); 205°C (decomposes)
• Absorption Wavelength: λmax 654 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: Dye Content ~60%
• Compostion: Dye content, 25%
• Empirical Formula (Hill Notation): C20H26ClN3O

DETAILS

MP Biomedicals - 02152629

C.I. 51004
Dye content: ~ 60%

Sigma Aldrich - 378011

Packaging
100 g in glass bottle