({3-[(2,4-dimethylphenyl)carbamoyl]naphthalen-2-yl}oxy)phosphonic acid

• ChemBase ID: 102638
• Molecular Formular: C19H18NO5P
• Molecular Mass: 371.323681
• Monoisotopic Mass: 371.09225931
• SMILES: Cc1ccc(NC(=O)c2cc3c(cccc3)cc2OP(=O)(O)O)c(C)c1
• Canonical SMILES: Cc1ccc(c(c1)C)NC(=O)c1cc2ccccc2cc1OP(=O)(O)O
• InChI: InChI=1S/C19H18NO5P/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)
• InChIKey: IOMLBTHPCVDRHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({3-[(2,4-dimethylphenyl)carbamoyl]naphthalen-2-yl}oxy)phosphonic acid
• IUPAC Traditional name: {3-[(2,4-dimethylphenyl)carbamoyl]naphthalen-2-yl}oxyphosphonic acid
• Synonyms: NAPHTHOL AS-MX PHOSPHATE FREE ACID; Naphthol AS-MX phosphate

Database IDs

• CAS Number: 1596-56-1
• EC Number: 216-480-1
• MDL Number: MFCD00042711
• Beilstein Number: 6664873
• PubChem SID: 24897714; 24888366; 162090338
• PubChem CID: 74136

CALCULATED PROPERTIES

• Acid pKa: 1.7435989
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7395818
• LogD (pH = 7.4): 0.98842096
• Log P: 4.1240196
• Molar Refractivity: 100.9779 cm^3
• Polarizability: 38.79922 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: powder

Safety Information

• Storage Condition: 0°C
• 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: -20°C; 2-8°C

Product Information

• Purity: ≥99% (HPLC)
• Clinical: for in vitro diagnostic use
• Shelf Life: (Expiry date on the label.)
• Quality Level: IVD
• Empirical Formula (Hill Notation): C19H18NO5P

DETAILS

MP Biomedicals - 02102416

Naphthol-Free
Free Acid
Crystalline
Substrate for the histochemical location of phosphatases.

Sigma Aldrich - N4875

Application
Substrate for the histochemical demonstration of alkaline phosphatase.

Sigma Aldrich - 855

Components
Naphthol AS-MX phosphate, 0.25% (w/v), buffered at pH 8.6, 25 C
Application
For use in Sigma Procedure 85 (kit numbers 85L1, 85L2 and 85L3R) for the demonstration of Alkaline Phosphatase, Leukocyte (LAP).
Substrate for the histochemical demonstration of alkaline phosphatase.