(1R,2R)-2-(methylamino)-1-phenylpropan-1-ol

• ChemBase ID: 132128
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: C[C@H]([C@@H](c1ccccc1)O)NC
• Canonical SMILES: CN[C@@H]([C@@H](c1ccccc1)O)C
• InChI: InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10+/m1/s1
• InChIKey: KWGRBVOPPLSCSI-SCZZXKLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-2-(methylamino)-1-phenylpropan-1-ol
• IUPAC Traditional name: (1R,2R)-2-(methylamino)-1-phenylpropan-1-ol
• Synonyms: (-)-Pseudoephedrine; (1R,2R)-2-Methylamino-1-phenyl-1-propanol; α-(1-Methylaminoethyl)benzyl alcohol; (-)-ψ-Ephedrine; (-)-Pseudoephedrine; (1R,2R)-(-)-2-(Methylamino)-1-phenylpropanol; l-Pseudoephedrine; (1R,2R)-(-)-Pseudoephedrine; (-)-ψ-麻黄碱; (1R,2R)-2-甲氨基-1-苯基-1-丙醇; L-伪麻黄碱; (-)-伪麻黄碱; α-(1-甲氨基乙基)苄醇; (-)-伪麻黄碱; (1R,2R)-(-)-2-(甲氨基)-1-苯丙醇; (1R,2R)-(-)-伪麻黄碱

Database IDs

• CAS Number: 321-97-1
• EC Number: 206-292-8
• MDL Number: MFCD00002203
• Beilstein Number: 2803417
• PubChem SID: 24887981; 162226405; 24857283
• PubChem CID: 62946

CALCULATED PROPERTIES

• Acid pKa: 13.889531
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8580045
• LogD (pH = 7.4): -0.7786886
• Log P: 1.3178347
• Molar Refractivity: 49.6873 cm^3
• Polarizability: 19.85273 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-119 °C; 118-120 °C(lit.)
• Optical Rotation: [α]20/D -51±2°, c = 0.6% in ethanol; [α]20/D -51°, c = 0.6 in ethanol

Safety Information

• RTECS: UL5750500
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥96.0% (sum of enantiomers, GC); 98%
• Grade: purum
• Linear Formula: C6H5CH[CH(NHCH3)CH3]OH
• Empirical Formula (Hill Notation): C10H15NO

DETAILS

Sigma Aldrich - E9626

Biochem/physiol Actions
ψ-麻黄碱低活性异构体

Sigma Aldrich - 287644

Packaging
25, 100 g in glass bottle

Sigma Aldrich - 82547

Other Notes
Sales restrictions may apply