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

• ChemBase ID: 184265
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: [C@H]([C@H](c1ccccc1)O)(N(N=O)C)C
• Canonical SMILES: O[C@H]([C@@H](N(N=O)C)C)c1ccccc1
• InChI: InChI=1S/C10H14N2O2/c1-8(12(2)11-14)10(13)9-6-4-3-5-7-9/h3-8,10,13H,1-2H3/t8-,10+/m0/s1
• InChIKey: ZVTOLKAVCZXHFM-WCBMZHEXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-[methyl(nitroso)amino]-1-phenylpropan-1-ol
• IUPAC Traditional name: (1S,2S)-2-[methyl(nitroso)amino]-1-phenylpropan-1-ol

Database IDs

• PubChem SID: 164240175
• PubChem CID: 7076477

CALCULATED PROPERTIES

• Acid pKa: 13.811117
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5489318
• LogD (pH = 7.4): 1.5493219
• Log P: 1.549327
• Molar Refractivity: 55.0444 cm^3
• Polarizability: 20.780048 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds