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

• ChemBase ID: 146863
• Molecular Formular: C12H16FNO2
• Molecular Mass: 225.2593432
• Monoisotopic Mass: 225.11650698
• SMILES: C[C@@H]([C@H](c1ccccc1)O)N(C)C(=O)CF
• Canonical SMILES: FCC(=O)N([C@H]([C@H](c1ccccc1)O)C)C
• InChI: InChI=1S/C12H16FNO2/c1-9(14(2)11(15)8-13)12(16)10-6-4-3-5-7-10/h3-7,9,12,16H,8H2,1-2H3/t9-,12+/m0/s1
• InChIKey: KSTGIVVNSIGUMP-JOYOIKCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide
• IUPAC Traditional name: 2-fluoro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide
• Synonyms: (1S,2S)-Pseudoephedrine α-fluoroacetamide; (1S,2S)-伪麻黄碱 α-氟乙酰胺

Database IDs

• CAS Number: 204323-36-4
• MDL Number: MFCD02683543
• PubChem SID: 162241055; 24874498
• PubChem CID: 11790868

CALCULATED PROPERTIES

• Acid pKa: 13.863258
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0016208
• LogD (pH = 7.4): 1.0016205
• Log P: 1.0016208
• Molar Refractivity: 59.2633 cm^3
• Polarizability: 22.91395 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-89 °C(lit.)
• Optical Rotation: [α]20/D +122°, c = 1 in chloroform

Safety Information

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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C12H16FNO2

DETAILS

Sigma Aldrich - 525618

Packaging
5, 25 g in glass bottle