2-(dibenzylamino)-1-(4-hydroxy-3-methoxyphenyl)ethan-1-one hydrochloride

• ChemBase ID: 151082
• Molecular Formular: C23H24ClNO3
• Molecular Mass: 397.89456
• Monoisotopic Mass: 397.14447131
• SMILES: COc1cc(ccc1O)C(=O)CN(Cc1ccccc1)Cc1ccccc1.Cl
• Canonical SMILES: COc1cc(ccc1O)C(=O)CN(Cc1ccccc1)Cc1ccccc1.Cl
• InChI: InChI=1S/C23H23NO3.ClH/c1-27-23-14-20(12-13-21(23)25)22(26)17-24(15-18-8-4-2-5-9-18)16-19-10-6-3-7-11-19;/h2-14,25H,15-17H2,1H3;1H
• InChIKey: HEVRTBQBWPPTET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dibenzylamino)-1-(4-hydroxy-3-methoxyphenyl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-(dibenzylamino)-1-(4-hydroxy-3-methoxyphenyl)ethanone hydrochloride
• Synonyms: 2-(Dibenzylamino)-4′-hydroxy-3′-methoxyacetophenone hydrochloride; 2-(二苯甲基氨基)-4′-羟基-3′-甲氧基苯乙酮 盐酸盐

Database IDs

• CAS Number: 207226-30-0
• MDL Number: MFCD00191983
• PubChem SID: 162245240; 24864444
• PubChem CID: 16212510

CALCULATED PROPERTIES

• Acid pKa: 8.240848
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.10617
• LogD (pH = 7.4): 4.2523723
• Log P: 4.1793795
• Molar Refractivity: 107.5591 cm^3
• Polarizability: 41.599934 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 °C (dec.)(lit.)

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

Product Information

• Purity: 97%
• Linear Formula: HOC6H3(OCH3)COCH2N(CH2C6H5)2 · HCl

DETAILS

Sigma Aldrich - 392324

Packaging
1, 5 g in glass bottle