2-[benzyl(methyl)amino]-1-(4-hydroxy-3-methoxyphenyl)ethan-1-one hydrochloride

• ChemBase ID: 150786
• Molecular Formular: C17H20ClNO3
• Molecular Mass: 321.7986
• Monoisotopic Mass: 321.11317119
• SMILES: CN(Cc1ccccc1)CC(=O)c1ccc(c(c1)OC)O.Cl
• Canonical SMILES: COc1cc(ccc1O)C(=O)CN(Cc1ccccc1)C.Cl
• InChI: InChI=1S/C17H19NO3.ClH/c1-18(11-13-6-4-3-5-7-13)12-16(20)14-8-9-15(19)17(10-14)21-2;/h3-10,19H,11-12H2,1-2H3;1H
• InChIKey: GHCRKQYZNMBJLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[benzyl(methyl)amino]-1-(4-hydroxy-3-methoxyphenyl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-[benzyl(methyl)amino]-1-(4-hydroxy-3-methoxyphenyl)ethanone hydrochloride
• Synonyms: 2-(Benzylmethylamino)-4′-hydroxy-3′-methoxyacetophenone hydrochloride; 2-(苯甲基甲氨基)-4'-羟基-3'-甲氧基苯乙酮 盐酸盐

Database IDs

• CAS Number: 206752-44-5
• MDL Number: MFCD00191777
• PubChem SID: 24864443; 162244946
• PubChem CID: 16212509

CALCULATED PROPERTIES

• Acid pKa: 8.245456
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.298794
• LogD (pH = 7.4): 2.5089455
• Log P: 2.4489605
• Molar Refractivity: 82.9465 cm^3
• Polarizability: 31.987257 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190-200 °C(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

• Linear Formula: HOC6H3(OCH3)COCH2N(CH3)CH2C6H5·HCl

DETAILS

Sigma Aldrich - 392316

Packaging
5 g in glass bottle