12-amino-N,N-diethyl-8H-10-oxa-5-azatetraphen-8-iminium perchlorate

• ChemBase ID: 149278
• Molecular Formular: C20H20ClN3O5
• Molecular Mass: 417.8429
• Monoisotopic Mass: 417.10914844
• SMILES: CC[N+](=c1ccc2nc3c4ccccc4c(cc3oc2c1)N)CC.[O-][Cl](=O)(=O)=O
• Canonical SMILES: [O-][Cl](=O)(=O)=O.CC[N+](=c1ccc2c(c1)oc1c(n2)c2ccccc2c(c1)N)CC
• InChI: InChI=1S/C20H19N3O.ClHO4/c1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17;2-1(3,4)5/h5-12,21H,3-4H2,1-2H3;(H,2,3,4,5)
• InChIKey: OUAWJLNOTQAOHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-amino-N,N-diethyl-8H-10-oxa-5-azatetraphen-8-iminium perchlorate
• IUPAC Traditional name: 12-amino-N,N-diethyl-10-oxa-5-azatetraphen-8-iminium perchlorate
• Synonyms: Nile Blue A perchlorate; 耐尔蓝A高氯酸

Database IDs

• CAS Number: 53340-16-2
• EC Number: 258-489-3
• MDL Number: MFCD00041991
• PubChem SID: 162243446; 24863056
• PubChem CID: 40736

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.32914084
• LogD (pH = 7.4): -0.328219
• Log P: -0.32820722
• Molar Refractivity: 113.6569 cm^3
• Polarizability: 37.90035 Å^3
• Polar Surface Area: 50.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 290-292 °C (dec.)(lit.)
• Absorption Wavelength: λmax 628 nm

Safety Information

• RTECS: DJ1930500
• 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

• Compostion: Dye content, 95%
• Empirical Formula (Hill Notation): C20H20ClN3O5

DETAILS

Sigma Aldrich - 370088

Application
Efficient laser dye for pulsed and CW operations.
Packaging
1, 5 g in glass bottle