2-(6-amino-3-imino-3H-xanthen-9-yl)benzoic acid hydrochloride

• ChemBase ID: 155952
• Molecular Formular: C20H15ClN2O3
• Molecular Mass: 366.7977
• Monoisotopic Mass: 366.07712003
• SMILES: c1ccc(c(c1)c1c2ccc(cc2oc2cc(=N)ccc12)N)C(=O)O.Cl
• Canonical SMILES: Nc1ccc2c(c1)oc1c(c2c2ccccc2C(=O)O)ccc(=N)c1.Cl
• InChI: InChI=1S/C20H14N2O3.ClH/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24;/h1-10,21H,22H2,(H,23,24);1H
• InChIKey: JNGRENQDBKMCCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-amino-3-imino-3H-xanthen-9-yl)benzoic acid hydrochloride
• IUPAC Traditional name: 2-(3-amino-6-iminoxanthen-9-yl)benzoic acid hydrochloride
• Synonyms: Rhodamine 110 chloride; 氯化罗丹明 110

Database IDs

• CAS Number: 13558-31-1
• EC Number: 236-944-7
• MDL Number: MFCD00042009
• Beilstein Number: 4631860
• PubChem SID: 24867078; 24888131; 162250090
• PubChem CID: 11617572

CALCULATED PROPERTIES

• Acid pKa: 3.4765546
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.14167747
• LogD (pH = 7.4): -0.2177137
• Log P: -0.1417112
• Molar Refractivity: 118.6041 cm^3
• Polarizability: 35.557068 Å^3
• Polar Surface Area: 96.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Absorption Wavelength: λmax 496 nm
• Fluorescence: λex 498 nm; λem 520 nm in methanol

Safety Information

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

Product Information

• Purity: ≥99.0% (UV)
• Compostion: Dye content, 75%
• Suitability: suitable for fluorescence
• Product Line: BioReagent
• Empirical Formula (Hill Notation): C20H14N2O3 · HCl

DETAILS

Sigma Aldrich - 432202

Packaging
1 g in glass bottle
250 mg in glass bottle