(1S,2S)-2-(dimethylamino)-1-phenylpropan-1-ol

• ChemBase ID: 128516
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: O[C@@H](c1ccccc1)[C@@H](N(C)C)C
• Canonical SMILES: O[C@H]([C@@H](N(C)C)C)c1ccccc1
• InChI: InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/t9-,11+/m0/s1
• InChIKey: FMCGSUUBYTWNDP-GXSJLCMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-(dimethylamino)-1-phenylpropan-1-ol
• IUPAC Traditional name: (1S,2S)-2-(dimethylamino)-1-phenylpropan-1-ol
• Synonyms: (+)-N-Methylpseudoephedrine; (1S,2S)-2-Dimethylamino-1-phenylpropanol; (1S,2S)-(+)-N-Methylpseudoephedrine; N-Methylpseudoephedrine; (-)-N-Methylephedrine; (+)-N-甲基伪麻黄碱; (1S,2S)-2-二甲基氨基-1-苯丙醇; (1S,2S)-(+)-N-甲基伪麻黄碱; (-)-N-甲基麻黄碱

Database IDs

• CAS Number: 552-79-4; 51018-28-1
• EC Number: 209-022-7
• MDL Number: MFCD00004504; MFCD00064260
• Merck Index: 146068
• PubChem SID: 24857422; 162222823
• PubChem CID: 7059596
• Chemspider ID: 5415764
• Wikipedia Title: N-Methylpseudoephedrine

CALCULATED PROPERTIES

• Acid pKa: 13.882206
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4248142
• LogD (pH = 7.4): 0.22741346
• Log P: 1.7008827
• Molar Refractivity: 54.982 cm^3
• Polarizability: 21.698908 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 29-31 °C; 29-31 °C(lit.); 86°C-88°C
• Boiling Point: 145 °C/24 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Optical Rotation: [α]21/D +48°, c = 5 in methanol

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 22-36/37/38
• Safety Statements: 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 98+%; 99%
• Linear Formula: C6H5CH[CH(CH3)N(CH3)2]OH

DETAILS

Sigma Aldrich - 290041

Packaging
5 g in glass bottle