benzyl[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]dimethylazanium bromide

• ChemBase ID: 145222
• Molecular Formular: C18H24BrNO
• Molecular Mass: 350.29326
• Monoisotopic Mass: 349.10412639
• SMILES: C[C@@H]([C@@H](c1ccccc1)O)[N+](C)(C)Cc1ccccc1.[Br-]
• Canonical SMILES: O[C@@H]([C@@H]([N+](Cc1ccccc1)(C)C)C)c1ccccc1.[Br-]
• InChI: InChI=1S/C18H24NO.BrH/c1-15(18(20)17-12-8-5-9-13-17)19(2,3)14-16-10-6-4-7-11-16;/h4-13,15,18,20H,14H2,1-3H3;1H/q+1;/p-1/t15-,18-;/m0./s1
• InChIKey: DSUGMMVBRSBBCH-NKGQWRHHSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]dimethylazanium bromide
• IUPAC Traditional name: benzyl[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]dimethylazanium bromide
• Synonyms: Benzyl(2-hydroxy-1-methyl-2-phenylethyl)dimethylammonium bromide; (-)-N-Benzyl-N-methylephedrinium bromide; 苄基(2-羟基-1-甲基-2-苯乙基)二甲基溴化铵; (-)-N-苯甲基-N-甲基麻黄碱溴化物

Database IDs

• CAS Number: 58648-09-2
• EC Number: 261-375-6
• Beilstein Number: 5192330
• PubChem SID: 24868405; 162239432
• PubChem CID: 11142655

CALCULATED PROPERTIES

• Acid pKa: 12.605753
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7369802
• LogD (pH = 7.4): -0.7369295
• Log P: -0.73698086
• Molar Refractivity: 95.5082 cm^3
• Polarizability: 33.096134 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209-211 °C(lit.)
• Optical Rotation: [α]20/D -5.3°, c = 4.5 in methanol

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: 99%
• Linear Formula: C6H5CH(OH)CH(CH3)N(CH3)2(CH2C6H5)Br

DETAILS

Sigma Aldrich - 448419

Packaging
5 g in glass bottle