N-ethyl-12-(ethylimino)-7-methyl-12H-10-oxa-5-azatetraphen-8-amine; perchloric acid

• ChemBase ID: 151200
• Molecular Formular: C21H22ClN3O5
• Molecular Mass: 431.86948
• Monoisotopic Mass: 431.1247985
• SMILES: CCNc1cc2c(cc1C)nc1c3ccccc3/c(=N/CC)/cc1o2.O[Cl](=O)(=O)=O
• Canonical SMILES: O[Cl](=O)(=O)=O.CCNc1cc2oc3c/c(=N\CC)/c4c(c3nc2cc1C)cccc4
• InChI: InChI=1S/C21H21N3O.ClHO4/c1-4-22-16-11-19-18(10-13(16)3)24-21-15-9-7-6-8-14(15)17(23-5-2)12-20(21)25-19;2-1(3,4)5/h6-12,22H,4-5H2,1-3H3;(H,2,3,4,5)
• InChIKey: YCGJPLISNURWCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-12-(ethylimino)-7-methyl-12H-10-oxa-5-azatetraphen-8-amine; perchloric acid
• IUPAC Traditional name: N-ethyl-12-(ethylimino)-7-methyl-10-oxa-5-azatetraphen-8-amine; perchloric acid
• Synonyms: Oxazine 170 perchlorate; 恶嗪 170 高氯酸盐

Database IDs

• CAS Number: 62669-60-7
• EC Number: 263-682-0
• MDL Number: MFCD00042010
• Beilstein Number: 5371613
• PubChem SID: 162245357; 24863145
• PubChem CID: 45157574

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.58896685
• LogD (pH = 7.4): 1.6476963
• Log P: 3.948445
• Molar Refractivity: 106.7841 cm^3
• Polarizability: 37.95559 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260 °C (dec.)(lit.)
• Absorption Wavelength: λmax 624 nm

Safety Information

• 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; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥90% (HPLC)
• Grade: technical
• Compostion: Dye content, 95%
• Empirical Formula (Hill Notation): C21H22ClN3O5

DETAILS

Sigma Aldrich - 372056

Application
Laser dye.
Packaging
100, 500 mg in glass bottle