bis(acridine-3,6-diamine) sulfuric acid hydrate

• ChemBase ID: 134103
• Molecular Formular: C26H26N6O5S
• Molecular Mass: 534.58684
• Monoisotopic Mass: 534.16853896
• SMILES: c1cc(cc2c1cc1ccc(cc1n2)N)N.c1cc(cc2c1cc1ccc(cc1n2)N)N.O.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.Nc1ccc2c(c1)nc1c(c2)ccc(c1)N.Nc1ccc2c(c1)nc1c(c2)ccc(c1)N.O
• InChI: InChI=1S/2C13H11N3.H2O4S.H2O/c2*14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10;1-5(2,3)4;/h2*1-7H,14-15H2;(H2,1,2,3,4);1H2
• InChIKey: DTRLDKDFCPUGCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(acridine-3,6-diamine) sulfuric acid hydrate
• IUPAC Traditional name: bis(proflavine) sulfuric acid hydrate
• Synonyms: Proflavine hemisulfate salt hydrate; 原黄素 半硫酸盐

Database IDs

• CAS Number: 1811-28-5
• EC Number: 217-320-3
• MDL Number: MFCD00149650
• Beilstein Number: 3921806
• PubChem SID: 24898329; 162228380
• PubChem CID: 16218569

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.1809355
• LogD (pH = 7.4): 0.9445966
• Log P: 1.8483757
• Molar Refractivity: 65.4583 cm^3
• Polarizability: 26.887074 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: powder
• Fluorescence: λex 444 nm; λem 508 nm (0.01M HCl)

Safety Information

• RTECS: AR9065100
• 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

DETAILS

Sigma Aldrich - P2508

包装
10, 25 g in glass bottle