(1R,2S)-2-amino-1-phenylpropan-1-ol; sulfuric acid

• ChemBase ID: 107218
• Molecular Formular: C9H15NO5S
• Molecular Mass: 249.2841
• Monoisotopic Mass: 249.06709359
• SMILES: OS(=O)(=O)O.C[C@H](N)[C@H](O)c1ccccc1
• Canonical SMILES: OS(=O)(=O)O.O[C@H](c1ccccc1)[C@@H](N)C
• InChI: InChI=1S/C9H13NO.H2O4S/c1-7(10)9(11)8-5-3-2-4-6-8;1-5(2,3)4/h2-7,9,11H,10H2,1H3;(H2,1,2,3,4)/t7-,9-;/m0./s1
• InChIKey: KBFCMYRZYQVWBJ-KUSKTZOESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-2-amino-1-phenylpropan-1-ol; sulfuric acid
• IUPAC Traditional name: fenilpropanolamina; sulfuric acid
• Synonyms: L-NOREPHEDRINE SULFATE

Database IDs

• PubChem SID: 162106005
• PubChem CID: 56841641

CALCULATED PROPERTIES

• Acid pKa: 13.896164
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0889428
• LogD (pH = 7.4): -1.0537072
• Log P: 0.8852543
• Molar Refractivity: 44.9127 cm^3
• Polarizability: 18.00672 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05202952

MP Biomedicals Rare Chemical collection