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

• ChemBase ID: 133419
• Molecular Formular: C6H14ClNO4
• Molecular Mass: 199.63266
• Monoisotopic Mass: 199.06113561
• SMILES: C1[C@@H]([C@H]([C@@H]([C@H](N1)CO)O)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-VFQQELCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol hydrochloride
• IUPAC Traditional name: (2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol hydrochloride
• Synonyms: 1,5-Dideoxy-1,5-imino-D-sorbitol hydrochloride; 1-Deoxynojirimycin hydrochloride

Database IDs

• CAS Number: 73285-50-4
• MDL Number: MFCD00133247
• Beilstein Number: 3563225
• PubChem SID: 24278397; 162227696; 24858507
• PubChem CID: 13018787

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

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... GAA(2548)

Product Information

• Purity: ≥99.0% (TLC)
• Empirical Formula (Hill Notation): C6H13NO4 · HCl

DETAILS

Sigma Aldrich - D9305

Biochem/physiol Actions
α-Glucosidase inhibitor

Sigma Aldrich - 31128

Biochem/physiol Actions
α-Glucosidase inhibitor