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

• ChemBase ID: 81019
• Molecular Formular: C6H14ClNO4
• Molecular Mass: 199.63266
• Monoisotopic Mass: 199.06113561
• SMILES: O[C@H]1[C@H]([C@H]([C@H](NC1)CO)O)O.Cl
• 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-;/m1./s1
• InChIKey: ZJIHMALTJRDNQI-PVCLPBLSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4R,5R)-2-(hydroxymethyl)piperidine-3,4,5-triol hydrochloride
• IUPAC Traditional name: (2R,3S,4R,5R)-2-(hydroxymethyl)piperidine-3,4,5-triol hydrochloride
• Synonyms: Galactostatin hydrochloride; Deoxygalactonojirimycin hydrochloride; (2R,3S,4R,5S)-2-(Hydroxymethyl)piperidine-3,4,5-triol hydrochloride

Database IDs

• CAS Number: 75172-81-5
• MDL Number: MFCD00269962
• PubChem SID: 162068138
• PubChem CID: 71299446

CALCULATED PROPERTIES

• 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
• Acid pKa: 12.906054
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -5.3671846
• LogD (pH = 7.4): -3.6328244

PROPERTIES

Physical Property

• Melting Point: 260°C

Safety Information

• Storage Warning: Irritant/Keep Cold