4-chloro-N-[2-(4-hydroxyphenyl)ethyl]benzamide

• ChemBase ID: 164331
• Molecular Formular: C15H14ClNO2
• Molecular Mass: 275.73016
• Monoisotopic Mass: 275.07130637
• SMILES: c1c(ccc(c1)CCNC(=O)c1ccc(cc1)Cl)O
• Canonical SMILES: Oc1ccc(cc1)CCNC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H14ClNO2/c16-13-5-3-12(4-6-13)15(19)17-10-9-11-1-7-14(18)8-2-11/h1-8,18H,9-10H2,(H,17,19)
• InChIKey: ZTLWJYCDAXUIBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-[2-(4-hydroxyphenyl)ethyl]benzamide
• IUPAC Traditional name: 4-chloro-N-[2-(4-hydroxyphenyl)ethyl]benzamide
• Synonyms: N-(4-Chlorobenzoyl)tyramine; 4-Chloro-N-[2-(4-hydroxyphenyl)ethyl]benzamide; 4-Chloro-N-(4-hydroxyphenethyl)benzamide; 4-Chloro-N-[2-(4-hydroxyphenyl)ethyl]benzamide; 4-氯-N-[2-(4-羟基苯基)乙基]苯甲酰胺

Database IDs

• CAS Number: 41859-57-8
• EC Number: 255-566-3
• MDL Number: MFCD00218513
• PubChem SID: 162258466
• PubChem CID: 198234

CALCULATED PROPERTIES

• Acid pKa: 9.504585
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3611329
• LogD (pH = 7.4): 3.3577955
• Log P: 3.3611758
• Molar Refractivity: 76.1864 cm^3
• Polarizability: 28.910204 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethanol; Ethyl Acetate; Methanol; Tetrahydrofuran
• Apperance: Light Brown Solid
• Melting Point: 168 - 170°C; 170-172°C
• Hydrophobicity(logP): 3.206

Safety Information

• Storage Condition: Refrigerator
• RTECS: CV2450481
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%; 97%

DETAILS

Toronto Research Chemicals - C366660

Intermediate in the preparation of Bezafibrate

REFERENCES

• Mahindroo, N., et al.: J. Med. Chem., 52, 4277 (2009)