disodium 3-[(2-methylphenyl)carbamoyl]anthracen-2-yl phosphate

• ChemBase ID: 130891
• Molecular Formular: C22H16NNa2O5P
• Molecular Mass: 451.319441
• Monoisotopic Mass: 451.05614781
• SMILES: Cc1ccccc1NC(=O)c1cc2cc3ccccc3cc2cc1OP(=O)([O-])[O-].[Na+].[Na+]
• Canonical SMILES: O=C(c1cc2cc3ccccc3cc2cc1OP(=O)([O-])[O-])Nc1ccccc1C.[Na+].[Na+]
• InChI: InChI=1S/C22H18NO5P.2Na/c1-14-6-2-5-9-20(14)23-22(24)19-12-17-10-15-7-3-4-8-16(15)11-18(17)13-21(19)28-29(25,26)27;;/h2-13H,1H3,(H,23,24)(H2,25,26,27);;/q;2*+1/p-2
• InChIKey: VWSQOOQCTMSZBI-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 3-[(2-methylphenyl)carbamoyl]anthracen-2-yl phosphate
• IUPAC Traditional name: disodium 3-[(2-methylphenyl)carbamoyl]anthracen-2-yl phosphate
• Synonyms: Naphthol AS-GR phosphate disodium salt

Database IDs

• CAS Number: 100929-51-9
• MDL Number: MFCD00069449
• PubChem SID: 24897652; 162225169
• PubChem CID: 71308350

CALCULATED PROPERTIES

• Acid pKa: 1.7435884
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2156363
• LogD (pH = 7.4): 1.464464
• Log P: 4.6000752
• Molar Refractivity: 110.1435 cm^3
• Polarizability: 44.31659 Å^3
• Polar Surface Area: 101.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - N3625

Biochem/physiol Actions
Produces highly insoluble dark green stain in histochemical studies.