2-(hydroxymethyl)-6-[(4-methylphenyl)amino]oxane-3,4,5-triol

• ChemBase ID: 183149
• Molecular Formular: C13H19NO5
• Molecular Mass: 269.29366
• Monoisotopic Mass: 269.12632271
• SMILES: C1(C(C(C(C(O1)CO)O)O)O)Nc1ccc(cc1)C
• Canonical SMILES: OCC1OC(Nc2ccc(cc2)C)C(C(C1O)O)O
• InChI: InChI=1S/C13H19NO5/c1-7-2-4-8(5-3-7)14-13-12(18)11(17)10(16)9(6-15)19-13/h2-5,9-18H,6H2,1H3
• InChIKey: SCLFETMCMRCGEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-6-[(4-methylphenyl)amino]oxane-3,4,5-triol
• IUPAC Traditional name: 2-(hydroxymethyl)-6-[(4-methylphenyl)amino]oxane-3,4,5-triol

Database IDs

• PubChem SID: 164239059
• PubChem CID: 275780

CALCULATED PROPERTIES

• Acid pKa: 12.333876
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -0.4545169
• LogD (pH = 7.4): -0.4545218
• Log P: -0.45451683
• Molar Refractivity: 68.9551 cm^3
• Polarizability: 26.79816 Å^3
• Polar Surface Area: 102.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds