disodium nonahydrate 3-[(2,4-dimethylphenyl)carbamoyl]naphthalen-2-yl phosphate

• ChemBase ID: 155869
• Molecular Formular: C19H34NNa2O14P
• Molecular Mass: 577.424861
• Monoisotopic Mass: 577.15122997
• SMILES: Cc1ccc(c(c1)C)NC(=O)c1cc2ccccc2cc1OP(=O)([O-])[O-].O.O.O.O.O.O.O.O.O.[Na+].[Na+]
• Canonical SMILES: Cc1ccc(c(c1)C)NC(=O)c1cc2ccccc2cc1OP(=O)([O-])[O-].O.O.O.O.O.O.O.O.O.[Na+].[Na+]
• InChI: InChI=1S/C19H18NO5P.2Na.9H2O/c1-12-7-8-17(13(2)9-12)20-19(21)16-10-14-5-3-4-6-15(14)11-18(16)25-26(22,23)24;;;;;;;;;;;/h3-11H,1-2H3,(H,20,21)(H2,22,23,24);;;9*1H2/q;2*+1;;;;;;;;;/p-2
• InChIKey: GEMAPHRVLCZBIQ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium nonahydrate 3-[(2,4-dimethylphenyl)carbamoyl]naphthalen-2-yl phosphate
• IUPAC Traditional name: disodium nonahydrate 3-[(2,4-dimethylphenyl)carbamoyl]naphthalen-2-yl phosphate
• Synonyms: Naphthol AS-MX phosphate disodium salt nonahydrate

Database IDs

• CAS Number: 36889-52-8
• MDL Number: MFCD00150898
• PubChem SID: 24886096; 162250007
• PubChem CID: 16218422

CALCULATED PROPERTIES

• Acid pKa: 1.7435989
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7395818
• LogD (pH = 7.4): 0.98842096
• Log P: 4.1240196
• Molar Refractivity: 98.7345 cm^3
• Polarizability: 38.582943 Å^3
• Polar Surface Area: 101.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.1 g/mL, clear, light yellow

Safety Information

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

Product Information

• Purity: ≥99.0% (TLC)
• Grade: for histology
• Suitability: suitable as substrate for alkaline phosphatase test
• Empirical Formula (Hill Notation): C19H16NNa2O5P · 9H2O

DETAILS

Sigma Aldrich - 70495

Other Notes
Histochemical detection of alkaline phosphatase.; Enzyme-incorporated erythrocyte ghosts1