2-phenylethan-1-amine; sulfuric acid

• ChemBase ID: 112728
• Molecular Formular: C8H13NO4S
• Molecular Mass: 219.25812
• Monoisotopic Mass: 219.0565289
• SMILES: OS(=O)(=O)O.NCCc1ccccc1
• Canonical SMILES: OS(=O)(=O)O.NCCc1ccccc1
• InChI: InChI=1S/C8H11N.H2O4S/c9-7-6-8-4-2-1-3-5-8;1-5(2,3)4/h1-5H,6-7,9H2;(H2,1,2,3,4)
• InChIKey: CEGDZSHEIZACBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylethan-1-amine; sulfuric acid
• IUPAC Traditional name: 2-phenylethylamine; sulfuric acid
• Synonyms: β-PHENYLETHYLAMINE SULFATE

Database IDs

• CAS Number: 5471-08-9
• EC Number: 226-805-9
• PubChem SID: 162098262
• PubChem CID: 3018261

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.6221586
• LogD (pH = 7.4): -0.9164991
• Log P: 1.3876754
• Molar Refractivity: 39.2864 cm^3
• Polarizability: 15.517892 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05225550

MP Biomedicals Rare Chemical collection