acridine-3,6-diamine hydrochloride

• ChemBase ID: 158708
• Molecular Formular: C13H12ClN3
• Molecular Mass: 245.70748
• Monoisotopic Mass: 245.07197508
• SMILES: c1cc(cc2c1cc1ccc(cc1n2)N)N.Cl
• Canonical SMILES: Nc1ccc2c(c1)nc1c(c2)ccc(c1)N.Cl
• InChI: InChI=1S/C13H11N3.ClH/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10;/h1-7H,14-15H2;1H
• InChIKey: PBBGTVBGXBUVLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: acridine-3,6-diamine hydrochloride
• IUPAC Traditional name: proflavine hydrochloride
• Synonyms: Proflavine hydrochloride; Proflavine monohydrochloride; 3,6-Diaminoacridine hydrochloride; 原黄素 盐酸盐

Database IDs

• CAS Number: 952-23-8
• EC Number: 213-459-9
• MDL Number: MFCD00066867
• PubChem SID: 24847995; 162252844
• PubChem CID: 197873

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: true

PROPERTIES

Physical Property

• Melting Point: 270 °C (dec.)(lit.)
• Absorption Wavelength: λmax 456 nm

Safety Information

• RTECS: AR9064000
• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Compostion: Dye content, 95%
• Empirical Formula (Hill Notation): C13H11N3 · HCl

DETAILS

Sigma Aldrich - 131105

Application
An intercalating dye.
Packaging
25 g in poly bottle
5 g in glass bottle