(2R,3S)-2-(hydroxymethyl)-5-[(4-methyl-3-nitrophenyl)amino]oxolan-3-ol

• ChemBase ID: 184580
• Molecular Formular: C12H16N2O5
• Molecular Mass: 268.26584
• Monoisotopic Mass: 268.10592162
• SMILES: [N+](=O)(c1cc(NC2O[C@@H]([C@H](C2)O)CO)ccc1C)[O-]
• Canonical SMILES: OC[C@H]1OC(C[C@@H]1O)Nc1ccc(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C12H16N2O5/c1-7-2-3-8(4-9(7)14(17)18)13-12-5-10(16)11(6-15)19-12/h2-4,10-13,15-16H,5-6H2,1H3/t10-,11+,12?/m0/s1
• InChIKey: MBXAQKREJCGGLD-WIKAKEFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S)-2-(hydroxymethyl)-5-[(4-methyl-3-nitrophenyl)amino]oxolan-3-ol
• IUPAC Traditional name: (2R,3S)-2-(hydroxymethyl)-5-[(4-methyl-3-nitrophenyl)amino]oxolan-3-ol

Database IDs

• PubChem SID: 164240490
• PubChem CID: 16396019

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.0164404
• LogD (pH = 7.4): 1.0164392
• Log P: 1.0164404
• Molar Refractivity: 68.8066 cm^3
• Polarizability: 25.622822 Å^3
• Polar Surface Area: 107.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.967527

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds