(3R,4R,5R,6S)-6-(aminomethyl)oxane-2,3,4,5-tetrol hydrochloride

• ChemBase ID: 74020
• Molecular Formular: C6H14ClNO5
• Molecular Mass: 215.63206
• Monoisotopic Mass: 215.05605023
• SMILES: O[C@@H]1[C@@H]([C@H]([C@@H](OC1O)CN)O)O.Cl
• Canonical SMILES: NC[C@@H]1OC(O)[C@@H]([C@@H]([C@H]1O)O)O.Cl
• InChI: InChI=1S/C6H13NO5.ClH/c7-1-2-3(8)4(9)5(10)6(11)12-2;/h2-6,8-11H,1,7H2;1H/t2-,3-,4+,5+,6?;/m0./s1
• InChIKey: GHQIWWAEPCTDEU-GZIFQTRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R,5R,6S)-6-(aminomethyl)oxane-2,3,4,5-tetrol hydrochloride
• IUPAC Traditional name: (3R,4R,5R,6S)-6-(aminomethyl)oxane-2,3,4,5-tetrol hydrochloride
• Synonyms: 6-Amino-6-deoxy-D-glucose, hydrochloride

Database IDs

• CAS Number: 55324-97-5
• MDL Number: MFCD00051996
• PubChem SID: 162038939
• PubChem CID: 71299264

CALCULATED PROPERTIES

• Acid pKa: 11.300555
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -5.7531576
• LogD (pH = 7.4): -4.164267
• Log P: -3.039421
• Molar Refractivity: 37.5809 cm^3
• Polarizability: 15.959335 Å^3
• Polar Surface Area: 116.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171-173°C

Safety Information

• Storage Warning: Irritant/Store at -20°C