3-[(2-methylphenyl)carbamoyl]naphthalen-2-yl 2-chloroacetate

• ChemBase ID: 102642
• Molecular Formular: C20H16ClNO3
• Molecular Mass: 353.79894
• Monoisotopic Mass: 353.08187106
• SMILES: Cc1c(NC(=O)c2c(OC(=O)CCl)cc3ccccc3c2)cccc1
• Canonical SMILES: ClCC(=O)Oc1cc2ccccc2cc1C(=O)Nc1ccccc1C
• InChI: InChI=1S/C20H16ClNO3/c1-13-6-2-5-9-17(13)22-20(24)16-10-14-7-3-4-8-15(14)11-18(16)25-19(23)12-21/h2-11H,12H2,1H3,(H,22,24)
• InChIKey: FMVKYSCWHDVMGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methylphenyl)carbamoyl]naphthalen-2-yl 2-chloroacetate
• IUPAC Traditional name: 3-[(2-methylphenyl)carbamoyl]naphthalen-2-yl 2-chloroacetate
• Synonyms: 3-Hydroxy-2-naphthoic-o-toluidide chloroacetate; NAPHTHOL AS-D CHLOROACETATE; Naphthol AS-D Chloroacetate solution; Naphthol AS-D chloroacetate

Database IDs

• CAS Number: 35245-26-2
• EC Number: 252-463-5; 205-594-7
• MDL Number: MFCD00042714
• PubChem SID: 162090278; 24897441; 24889447
• PubChem CID: 160247

CALCULATED PROPERTIES

• Acid pKa: 11.579588
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.712633
• LogD (pH = 7.4): 4.7126064
• Log P: 4.7126336
• Molar Refractivity: 98.9685 cm^3
• Polarizability: 38.44952 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• German water hazard class: 2; 3
• Risk Statements: 19
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Supplemental Hazard Statements: May form explosive peroxides.
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ≥95.0% (HPLC)
• Grade: for histology
• Clinical: for in vitro diagnostic use
• Shelf Life: (Expiry date on the label.)
• Quality Level: IVD
• Empirical Formula (Hill Notation): C20H16ClNO3

DETAILS

MP Biomedicals - 02102424

Free Napthol<100ppm
Crystalline
Esterase substrate

Sigma Aldrich - 911

Components
Naphthol AS-D chloroacetate, 8 mg/mL, and stabilizer
Application
For use in Sigma Procedure 91C for the demonstration of specific esterase in blood, bone marrow films, tissue touch preparations, cytocentrifuge preparations and paraffin tissue sections.

Sigma Aldrich - N0758

Substrates
Substrate for histochemical localization of esterases