2-amino-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide

• ChemBase ID: 144779
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: C[C@@H]([C@H](c1ccccc1)O)N(C)C(=O)CN
• Canonical SMILES: NCC(=O)N([C@H]([C@H](c1ccccc1)O)C)C
• InChI: InChI=1S/C12H18N2O2/c1-9(14(2)11(15)8-13)12(16)10-6-4-3-5-7-10/h3-7,9,12,16H,8,13H2,1-2H3/t9-,12+/m0/s1
• InChIKey: RASDPMXCBLHKCI-JOYOIKCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide
• IUPAC Traditional name: 2-amino-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide
• Synonyms: (1S, 2S)-(+)-Pseudoephedrine glycinamide; 2-Amino-N-[(2-hydroxy-1-methyl-2-phenyl)ethyl]-N-methylacetamide; (+)-2-Amino-N-[(1S,2S)-(2-hydroxy-1-methyl-2-phenyl)ethyl]-N-methylacetamide; (1S,2S)-(+)-伪麻黄碱甘氨酰胺; 2-氨基-N-[(2-羟基-1-甲基-2-苯基)乙基]-N-甲基乙酰胺; (+)-2-氨基-N-[(1S,2S)-(2-羟基-1-甲基-2-苯基)乙基]-N-甲基乙酰胺

Database IDs

• CAS Number: 170115-96-5
• MDL Number: MFCD03427003
• PubChem SID: 24873866; 162238991
• PubChem CID: 1512504

CALCULATED PROPERTIES

• Acid pKa: 13.863339
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4842439
• LogD (pH = 7.4): -0.8001543
• Log P: 0.0036471607
• Molar Refractivity: 62.6129 cm^3
• Polarizability: 24.72476 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-80 °C(lit.)
• Optical Rotation: [α]20/D +101°, c = 2 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: 97%
• Linear Formula: H2NCH2CON(CH3)CH(CH3)CH(OH)C6H5

DETAILS

Sigma Aldrich - 516120

Packaging
1 g in glass bottle