2-[6-(methylamino)-3-(methylimino)-3H-xanthen-9-yl]benzoic acid; perchloric acid

• ChemBase ID: 156087
• Molecular Formular: C22H19ClN2O7
• Molecular Mass: 458.84846
• Monoisotopic Mass: 458.08807864
• SMILES: CNc1ccc2c(c1)oc1c/c(=N/C)/ccc1c2c1ccccc1C(=O)O.O[Cl](=O)(=O)=O
• Canonical SMILES: O[Cl](=O)(=O)=O.CNc1ccc2c(c1)oc1c(c2c2ccccc2C(=O)O)cc/c(=N\C)/c1
• InChI: InChI=1S/C22H18N2O3.ClHO4/c1-23-13-7-9-17-19(11-13)27-20-12-14(24-2)8-10-18(20)21(17)15-5-3-4-6-16(15)22(25)26;2-1(3,4)5/h3-12,23H,1-2H3,(H,25,26);(H,2,3,4,5)
• InChIKey: PGRMUEVKABEERE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-(methylamino)-3-(methylimino)-3H-xanthen-9-yl]benzoic acid; perchloric acid
• IUPAC Traditional name: 2-[3-(methylamino)-6-(methylimino)xanthen-9-yl]benzoic acid; perchloric acid
• Synonyms: Rhodamine 116 perchlorate

Database IDs

• CAS Number: 62669-77-6
• EC Number: 263-689-9
• MDL Number: MFCD00051406
• PubChem SID: 24888132; 162250225
• PubChem CID: 16218579

CALCULATED PROPERTIES

• Acid pKa: 3.1416674
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.46331495
• LogD (pH = 7.4): -0.04843895
• Log P: 0.45929873
• Molar Refractivity: 118.5793 cm^3
• Polarizability: 39.24067 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Fluorescence: λex 516 nm; λem 540 nm in ethanol

Safety Information

• RTECS: ZE0550000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: for fluorescence
• Empirical Formula (Hill Notation): C22H18N2O3 · HClO4