3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl acetate

• ChemBase ID: 102630
• Molecular Formular: C20H17NO4
• Molecular Mass: 335.35328
• Monoisotopic Mass: 335.11575803
• SMILES: COc1ccccc1NC(=O)c1cc2ccccc2cc1OC(=O)C
• Canonical SMILES: COc1ccccc1NC(=O)c1cc2ccccc2cc1OC(=O)C
• InChI: InChI=1S/C20H17NO4/c1-13(22)25-19-12-15-8-4-3-7-14(15)11-16(19)20(23)21-17-9-5-6-10-18(17)24-2/h3-12H,1-2H3,(H,21,23)
• InChIKey: RKCVQLUEWCVWTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl acetate
• IUPAC Traditional name: 3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl acetate
• Synonyms: 3-Acetoxy-2'-methoxy-2-naphthanilide; NAPHTHOL AS-OL ACETATE; Naphthol AS-OL acetate

Database IDs

• CAS Number: 7128-79-2
• EC Number: 230-428-5
• MDL Number: MFCD00042710
• PubChem SID: 162088714; 24897429
• PubChem CID: 81552

CALCULATED PROPERTIES

• Acid pKa: 10.62773
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.504194
• LogD (pH = 7.4): 3.503953
• Log P: 3.5041971
• Molar Refractivity: 95.6373 cm^3
• Polarizability: 37.39103 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• 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: 2-8°C

Product Information

• Purity: ≥70%
• Empirical Formula (Hill Notation): C20H17NO4

DETAILS

MP Biomedicals - 05225321

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02102402

Substrate