acridine-3,6-diamine; sulfuric acid

• ChemBase ID: 109342
• Molecular Formular: C13H13N3O4S
• Molecular Mass: 307.32502
• Monoisotopic Mass: 307.06267691
• SMILES: OS(=O)(=O)O.Nc1cc2nc3cc(N)ccc3cc2cc1
• Canonical SMILES: OS(=O)(=O)O.Nc1ccc2c(c1)nc1c(c2)ccc(c1)N
• InChI: InChI=1S/C13H11N3.H2O4S/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10;1-5(2,3)4/h1-7H,14-15H2;(H2,1,2,3,4)
• InChIKey: WSFHCKWLECYVBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: acridine-3,6-diamine; sulfuric acid
• IUPAC Traditional name: proflavine; sulfuric acid
• Synonyms: 3,6-DIAMINOACRIDINE SULFATE

Database IDs

• CAS Number: 1811-28-5
• PubChem SID: 162094974
• PubChem CID: 11111

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

DETAILS

MP Biomedicals - 05210702

MP Biomedicals Rare Chemical collection