potassium 6-bromo-3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl sulfate

• ChemBase ID: 102258
• Molecular Formular: C18H13BrKNO6S
• Molecular Mass: 490.36622
• Monoisotopic Mass: 488.92840182
• SMILES: [K+].COc1ccccc1NC(=O)c1cc2c(ccc(Br)c2)cc1OS(=O)(=O)[O-]
• Canonical SMILES: COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1OS(=O)(=O)[O-].[K+]
• InChI: InChI=1S/C18H14BrNO6S.K/c1-25-16-5-3-2-4-15(16)20-18(21)14-9-12-8-13(19)7-6-11(12)10-17(14)26-27(22,23)24;/h2-10H,1H3,(H,20,21)(H,22,23,24);/q;+1/p-1
• InChIKey: IHJSGALUDFHFRG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 6-bromo-3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl sulfate
• IUPAC Traditional name: potassium ion 6-bromo-3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl sulfate
• Synonyms: NAPHTHOL AS-BI SULFATE POTASSIUM SALT

Database IDs

• CAS Number: 1680-70-2
• EC Number: 216-856-5
• PubChem SID: 162088389
• PubChem CID: 44134837

CALCULATED PROPERTIES

• Acid pKa: -2.2881005
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5104097
• LogD (pH = 7.4): 1.5101547
• Log P: 3.88681
• Molar Refractivity: 102.9787 cm^3
• Polarizability: 40.975906 Å^3
• Polar Surface Area: 104.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02100874

Potassium Salt
Naphthol Free
Histochemical substrate