(1S,2S)-2-[(2-hydroxyethyl)(methyl)amino]-1-phenylpropan-1-ol

• ChemBase ID: 170195
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: c1cccc(c1)[C@@H]([C@H](C)N(CCO)C)O
• Canonical SMILES: OCCN([C@H]([C@H](c1ccccc1)O)C)C
• InChI: InChI=1S/C12H19NO2/c1-10(13(2)8-9-14)12(15)11-6-4-3-5-7-11/h3-7,10,12,14-15H,8-9H2,1-2H3/t10-,12+/m0/s1
• InChIKey: DZUDAROQGILUTD-CMPLNLGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-[(2-hydroxyethyl)(methyl)amino]-1-phenylpropan-1-ol
• IUPAC Traditional name: (1S,2S)-2-[(2-hydroxyethyl)(methyl)amino]-1-phenylpropan-1-ol
• Synonyms: (αS)-α-[(1S)-1-[(2-Hydroxyethyl)methylamino]ethyl]benzenemethanol; N-(2-Hydroxyethyl) Pseudoephedrine

Database IDs

• CAS Number: 54275-43-3
• PubChem SID: 164226105
• PubChem CID: 71748851

CALCULATED PROPERTIES

• Acid pKa: 13.873086
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9668046
• LogD (pH = 7.4): -0.24328451
• Log P: 1.0107807
• Molar Refractivity: 61.2743 cm^3
• Polarizability: 24.138884 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H825275

Hydroxyalkyl Pseudoephedrine derivative.