3-(phenylcarbamoyl)naphthalen-2-yl acetate

• ChemBase ID: 135464
• Molecular Formular: C19H15NO3
• Molecular Mass: 305.3273
• Monoisotopic Mass: 305.10519335
• SMILES: CC(=O)Oc1cc2ccccc2cc1C(=O)Nc1ccccc1
• Canonical SMILES: CC(=O)Oc1cc2ccccc2cc1C(=O)Nc1ccccc1
• InChI: InChI=1S/C19H15NO3/c1-13(21)23-18-12-15-8-6-5-7-14(15)11-17(18)19(22)20-16-9-3-2-4-10-16/h2-12H,1H3,(H,20,22)
• InChIKey: CVJGNNYDVQYHEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(phenylcarbamoyl)naphthalen-2-yl acetate
• IUPAC Traditional name: 3-(phenylcarbamoyl)naphthalen-2-yl acetate
• Synonyms: 3-Acetoxy-2-naphthoic acid anilide; Naphthol AS acetate; 3-Acetoxy-2-naphthanilide; 乙酸萘酚AS

Database IDs

• CAS Number: 1163-67-3
• EC Number: 214-608-0
• MDL Number: MFCD00004095
• Beilstein Number: 2815364
• PubChem SID: 162229738
• PubChem CID: 96045

CALCULATED PROPERTIES

• Acid pKa: 12.76498
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6618683
• LogD (pH = 7.4): 3.6618667
• Log P: 3.6618683
• Molar Refractivity: 89.1741 cm^3
• Polarizability: 34.889717 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-162°C

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (HPLC); 98%; 99%
• Grade: for histology
• Empirical Formula (Hill Notation): C19H15NO3

DETAILS

Sigma Aldrich - 70465

Other Notes
Substrate for the histochemical location of esterases; assay of serum albumin1