4-[2-(4-carbamimidoylphenyl)ethenyl]-3-hydroxybenzene-1-carboximidamide; bis(methanesulfonic acid)

• ChemBase ID: 155011
• Molecular Formular: C18H24N4O7S2
• Molecular Mass: 472.53576
• Monoisotopic Mass: 472.10864113
• SMILES: CS(=O)(=O)O.CS(=O)(=O)O.c1cc(ccc1/C=C/c1ccc(cc1O)C(=N)N)C(=N)N
• Canonical SMILES: CS(=O)(=O)O.CS(=O)(=O)O.NC(=N)c1ccc(cc1)/C=C/c1ccc(cc1O)C(=N)N
• InChI: InChI=1S/C16H16N4O.2CH4O3S/c17-15(18)12-5-2-10(3-6-12)1-4-11-7-8-13(16(19)20)9-14(11)21;2*1-5(2,3)4/h1-9,21H,(H3,17,18)(H3,19,20);2*1H3,(H,2,3,4)
• InChIKey: YGNSQKCULHSJDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-carbamimidoylphenyl)ethenyl]-3-hydroxybenzene-1-carboximidamide; bis(methanesulfonic acid)
• IUPAC Traditional name: 4-[2-(4-carbamimidoylphenyl)ethenyl]-3-hydroxybenzenecarboximidamide; bis(methanesulfonic acid)
• Synonyms: 2-Hydroxystilbene-4,4′-dicarboxamidine bis(methanesulfonate); Fluoro-Gold™; Hydroxystilbamidine bis(methanesulfonate)

Database IDs

• CAS Number: 223769-64-0
• MDL Number: MFCD01863083
• PubChem SID: 24864491; 162249149
• PubChem CID: 71312051

CALCULATED PROPERTIES

• Acid pKa: 8.217614
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -2.886749
• LogD (pH = 7.4): -1.7239832
• Log P: 1.2438401
• Molar Refractivity: 106.8387 cm^3
• Polarizability: 31.502098 Å^3
• Polar Surface Area: 119.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Fluorescence: λex 318 nm; λem 570 nm in TBE Buffer

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96.0% (HPLC)
• Suitability: suitable for fluorescence
• Empirical Formula (Hill Notation): C18H24N4O7S2

DETAILS

Sigma Aldrich - 39286

General description
An increasing DNO/dye-ratio may result in a shift of the excitation maximum and emission maximum to higher wavelength.
Legal Information
Fluoro-Gold is a trademark of Fluorochrome, Inc.