8-imino-8H-10-oxa-5-azatetraphen-12-amine; perchloric acid

• ChemBase ID: 148707
• Molecular Formular: C16H12ClN3O5
• Molecular Mass: 361.73658
• Monoisotopic Mass: 361.04654818
• SMILES: c1ccc2c(c1)c(cc1c2nc2ccc(=N)cc2o1)N.O[Cl](=O)(=O)=O
• Canonical SMILES: O[Cl](=O)(=O)=O.N=c1ccc2c(c1)oc1c(n2)c2ccccc2c(c1)N
• InChI: InChI=1S/C16H11N3O.ClHO4/c17-9-5-6-13-14(7-9)20-15-8-12(18)10-3-1-2-4-11(10)16(15)19-13;2-1(3,4)5/h1-8,17H,18H2;(H,2,3,4,5)
• InChIKey: YZUJISGZMSLVAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-imino-8H-10-oxa-5-azatetraphen-12-amine; perchloric acid
• IUPAC Traditional name: 8-imino-10-oxa-5-azatetraphen-12-amine; perchloric acid
• Synonyms: Oxazine 9 perchlorate; Cresyl Violet perchlorate

Database IDs

• CAS Number: 41830-80-2
• EC Number: 255-561-6
• MDL Number: MFCD00012671
• PubChem SID: 24855408; 162242882
• PubChem CID: 621529

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1643406
• LogD (pH = 7.4): -1.1320857
• Log P: 2.250967
• Molar Refractivity: 93.5663 cm^3
• Polarizability: 30.223406 Å^3
• Polar Surface Area: 71.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 602 nm
• Fluorescence: λem 602 nm in ethanol

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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

• Empirical Formula (Hill Notation): C16H11N3O · HClO4

DETAILS

Sigma Aldrich - 255246

Application
Suitable as laser dye
Packaging
100, 500 mg in glass bottle