3-[(2,4-dimethylphenyl)carbamoyl]naphthalen-2-yl acetate

• ChemBase ID: 102629
• Molecular Formular: C21H19NO3
• Molecular Mass: 333.38046
• Monoisotopic Mass: 333.13649347
• SMILES: CC(=O)Oc1cc2ccccc2cc1C(=O)Nc1ccc(C)cc1C
• Canonical SMILES: CC(=O)Oc1cc2ccccc2cc1C(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C21H19NO3/c1-13-8-9-19(14(2)10-13)22-21(24)18-11-16-6-4-5-7-17(16)12-20(18)25-15(3)23/h4-12H,1-3H3,(H,22,24)
• InChIKey: FMPROMIJBCXFNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,4-dimethylphenyl)carbamoyl]naphthalen-2-yl acetate
• IUPAC Traditional name: 3-[(2,4-dimethylphenyl)carbamoyl]naphthalen-2-yl acetate
• Synonyms: NAPHTHOL AS-MX ACETATE

Database IDs

• CAS Number: 4569-00-0
• PubChem SID: 162090643
• PubChem CID: 78324

CALCULATED PROPERTIES

• Acid pKa: 11.7525015
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6887107
• LogD (pH = 7.4): 4.6886926
• Log P: 4.688711
• Molar Refractivity: 99.2565 cm^3
• Polarizability: 38.42221 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 02102401

Naphthol Free
Substrate for the histochemical location of esterases