(2S,3S,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol hydrochloride

• ChemBase ID: 80594
• Molecular Formular: C6H14ClNO4
• Molecular Mass: 199.63266
• Monoisotopic Mass: 199.06113561
• SMILES: Cl.OC[C@@H]1NC[C@H](O)[C@@H](O)[C@H]1O
• Canonical SMILES: OC[C@@H]1NC[C@@H]([C@H]([C@H]1O)O)O.Cl
• InChI: InChI=1S/C6H13NO4.ClH/c8-2-3-5(10)6(11)4(9)1-7-3;/h3-11H,1-2H2;1H/t3-,4-,5-,6+;/m0./s1
• InChIKey: ZJIHMALTJRDNQI-VKYWDCQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol hydrochloride
• IUPAC Traditional name: (2S,3S,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol hydrochloride
• Synonyms: 1-Deoxy-L-altronojirimycin, hydrochloride

Database IDs

• CAS Number: 355138-93-1
• MDL Number: MFCD00797601
• PubChem SID: 162067714
• PubChem CID: 49759928

CALCULATED PROPERTIES

• Acid pKa: 12.906054
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -5.3671846
• LogD (pH = 7.4): -3.6328244
• Log P: -2.8857431
• Molar Refractivity: 36.5744 cm^3
• Polarizability: 15.1906805 Å^3
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true