N-(2-ethylphenyl)-3-hydroxynaphthalene-2-carboxamide

• ChemBase ID: 146035
• Molecular Formular: C19H17NO2
• Molecular Mass: 291.34378
• Monoisotopic Mass: 291.12592879
• SMILES: CCc1ccccc1NC(=O)c1cc2ccccc2cc1O
• Canonical SMILES: CCc1ccccc1NC(=O)c1cc2ccccc2cc1O
• InChI: InChI=1S/C19H17NO2/c1-2-13-7-5-6-10-17(13)20-19(22)16-11-14-8-3-4-9-15(14)12-18(16)21/h3-12,21H,2H2,1H3,(H,20,22)
• InChIKey: SVJPZKBLNJTZNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethylphenyl)-3-hydroxynaphthalene-2-carboxamide
• IUPAC Traditional name: N-(2-ethylphenyl)-3-hydroxynaphthalene-2-carboxamide
• Synonyms: N-(2-Ethylphenyl)-3-hydroxy-2-naphthalenecarboxamide; N-(2-苯乙基)-3-羟基-2-萘甲酰胺

Database IDs

• CAS Number: 68911-98-8
• EC Number: 272-795-4
• MDL Number: MFCD00009961
• PubChem SID: 24856272; 162240234
• PubChem CID: 111744

CALCULATED PROPERTIES

• Acid pKa: 7.6988287
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.7063146
• LogD (pH = 7.4): 4.5338945
• Log P: 4.709032
• Molar Refractivity: 89.6648 cm^3
• Polarizability: 34.70974 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-172 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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

Product Information

• Purity: 97%
• Linear Formula: HOC10H6CONHC6H4C2H5

DETAILS

Sigma Aldrich - 268410

Packaging
1 kg in glass bottle