3-(4-aminophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-olate hydrochloride

• ChemBase ID: 90869
• Molecular Formular: C12H17ClNO6-
• Molecular Mass: 306.71948
• Monoisotopic Mass: 306.07443995
• SMILES: c1cc(ccc1N)OC1C(C(C(OC1[O-])CO)O)O.Cl
• Canonical SMILES: OCC1OC([O-])C(C(C1O)O)Oc1ccc(cc1)N.Cl
• InChI: InChI=1S/C12H16NO6.ClH/c13-6-1-3-7(4-2-6)18-11-10(16)9(15)8(5-14)19-12(11)17;/h1-4,8-12,14-16H,5,13H2;1H/q-1
• InChIKey: SJLCIGSVJWPYGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-aminophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-olate hydrochloride
• IUPAC Traditional name: 3-(4-aminophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-olate hydrochloride
• Synonyms: 4-Aminophenyl-beta-D-mannopyranoside hydrochloride

Database IDs

• MDL Number: MFCD00190750
• PubChem SID: 162077578
• PubChem CID: 71299568

CALCULATED PROPERTIES

• Acid pKa: 11.307736
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.5141369
• LogD (pH = 7.4): -1.428577
• Log P: -1.4273136
• Molar Refractivity: 75.434 cm^3
• Polarizability: 25.491783 Å^3
• Polar Surface Area: 128.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true