3,6-diamino-10-methylacridin-10-ium chloride

• ChemBase ID: 109514
• Molecular Formular: C14H14ClN3
• Molecular Mass: 259.73406
• Monoisotopic Mass: 259.08762514
• SMILES: [Cl-].C[n+]1c2cc(N)ccc2cc2ccc(N)cc12
• Canonical SMILES: Nc1ccc2c(c1)[n+](C)c1c(c2)ccc(c1)N.[Cl-]
• InChI: InChI=1S/C14H13N3.ClH/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17;/h2-8H,1H3,(H3,15,16);1H
• InChIKey: KKAJSJJFBSOMGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-diamino-10-methylacridin-10-ium chloride
• IUPAC Traditional name: 3,6-diamino-10-methylacridin-10-ium chloride
• Synonyms: Euflavin; ACRIFLAVINE NEUTRAL

Database IDs

• CAS Number: 8048-52-0
• PubChem SID: 162095264
• PubChem CID: 6842

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.8081982
• LogD (pH = 7.4): -2.807895
• Log P: -2.8078911
• Molar Refractivity: 72.1127 cm^3
• Polarizability: 28.893906 Å^3
• Polar Surface Area: 55.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: AR9660000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39