acridin-9-amine hydrate hydrochloride

• ChemBase ID: 122728
• Molecular Formular: C13H13ClN2O
• Molecular Mass: 248.70812
• Monoisotopic Mass: 248.07164073
• SMILES: c1(c2c(nc3c1cccc3)cccc2)N.Cl.O
• Canonical SMILES: Nc1c2ccccc2nc2c1cccc2.O.Cl
• InChI: InChI=1S/C13H10N2.ClH.H2O/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;;/h1-8H,(H2,14,15);1H;1H2
• InChIKey: OREJEGKBQBIJSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: acridin-9-amine hydrate hydrochloride
• IUPAC Traditional name: 9-aminoacridine hydrate hydrochloride
• Synonyms: acridin-9-amine hydrochloride hydrate; Aminacrine; 9-Aminoacridine hydrochloride hydrate; 9-Aminoacridine hydrochloride monohydrate; 9-Acridinamine hydrochloride hydrate; 9-氨基吖啶 盐酸盐 一水合物; 9-氨基吖啶盐酸盐单水合物

Database IDs

• CAS Number: 52417-22-8
• EC Number: 205-145-5
• MDL Number: MFCD00150071; MFCD00012663
• Beilstein Number: 3707637
• PubChem SID: 162217081; 24890818; 24845946
• PubChem CID: 2723598

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9824973
• LogD (pH = 7.4): 1.1876088
• Log P: 2.6773016
• Molar Refractivity: 60.7579 cm^3
• Polarizability: 25.813725 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C; 300 °C(lit.)
• Absorption Wavelength: λmax 400 nm; λmax 420 nm (2nd)
• Fluorescence: λex 400 nm; λem 430 nm in 0.1 M citrate pH 3.0 (also fluorescent at basic pH)

Safety Information

• RTECS: AR7350000
• European Hazard Symbols: Toxic (T)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25; 25-68
• Safety Statements: 36/37-45; 45
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301; H301-H341
• GHS Precautionary statements: P280H-P309-P310; P301 + P310
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥96.0% (AT); 98%; 99%
• Grade: for fluorescence; purum
• Salt Data: H2O, HCl
• Empirical Formula (Hill Notation): C13H10N2 · HCl · H2O

DETAILS

Sigma Aldrich - A38401

Application
Mutagen.1
Packaging
5, 25 g in glass bottle

Sigma Aldrich - 06650

Analysis Note
In addition to the emission maximum at 430 nm, there are lower maxima at 455, 480 and 520 nm.
Other Notes
Can be used to monitor changes in intracellular pH in eukaryotic cells1,2