(1S,2R)-2-amino-1-(4-nitrophenyl)propane-1,3-diol

• ChemBase ID: 90072
• Molecular Formular: C9H12N2O4
• Molecular Mass: 212.20258
• Monoisotopic Mass: 212.07970687
• SMILES: [N+](=O)(c1ccc(cc1)[C@@H]([C@@H](CO)N)O)[O-]
• Canonical SMILES: OC[C@H]([C@H](c1ccc(cc1)[N+](=O)[O-])O)N
• InChI: InChI=1S/C9H12N2O4/c10-8(5-12)9(13)6-1-3-7(4-2-6)11(14)15/h1-4,8-9,12-13H,5,10H2/t8-,9+/m1/s1
• InChIKey: OCYJXSUPZMNXEN-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-2-amino-1-(4-nitrophenyl)propane-1,3-diol
• IUPAC Traditional name: (1S,2R)-2-amino-1-(4-nitrophenyl)propane-1,3-diol
• Synonyms: (1S,2S)-(+)-2-Amino-1-(4-nitrophenyl)-1,3-propanediol

Database IDs

• CAS Number: 2964-48-9
• MDL Number: MFCD00007359
• PubChem SID: 162076927
• PubChem CID: 673659

CALCULATED PROPERTIES

• Acid pKa: 13.625178
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.0507677
• LogD (pH = 7.4): -1.5860349
• Log P: -0.22167145
• Molar Refractivity: 53.7811 cm^3
• Polarizability: 20.542435 Å^3
• Polar Surface Area: 112.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163-166°C