4-amino-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol hydrochloride

• ChemBase ID: 132490
• Molecular Formular: C7H16ClNO5
• Molecular Mass: 229.65864
• Monoisotopic Mass: 229.0717003
• SMILES: COC1C(C(C(C(O1)CO)O)N)O.Cl
• Canonical SMILES: COC1OC(CO)C(C(C1O)N)O.Cl
• InChI: InChI=1S/C7H15NO5.ClH/c1-12-7-6(11)4(8)5(10)3(2-9)13-7;/h3-7,9-11H,2,8H2,1H3;1H
• InChIKey: UMFRURBOSLCTIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol hydrochloride
• IUPAC Traditional name: 4-amino-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol hydrochloride
• Synonyms: Methyl 3-amino-3-deoxy-α-D-mannopyranoside hydrochloride

Database IDs

• CAS Number: 14133-35-8
• MDL Number: MFCD00058235
• PubChem SID: 24896470; 162226767
• PubChem CID: 16219589

CALCULATED PROPERTIES

• Acid pKa: 12.674862
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.246307
• LogD (pH = 7.4): -3.815339
• Log P: -2.3962946
• Molar Refractivity: 42.3321 cm^3
• Polarizability: 17.833466 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C