(3R,4R)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol hydrochloride

• ChemBase ID: 163296
• Molecular Formular: C10H22ClNO4
• Molecular Mass: 255.73898
• Monoisotopic Mass: 255.12373587
• SMILES: [C@@H]1([C@@H](C(CN(C1CO)CCCC)O)O)O.Cl
• Canonical SMILES: CCCCN1CC(O)[C@H]([C@@H](C1CO)O)O.Cl
• InChI: InChI=1S/C10H21NO4.ClH/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12;/h7-10,12-15H,2-6H2,1H3;1H/t7?,8?,9-,10-;/m1./s1
• InChIKey: QPAFAUYWVZMWPR-FJEDJHNJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol hydrochloride
• IUPAC Traditional name: (3R,4R)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol hydrochloride
• Synonyms: (2R,3R,4R,5R)-1-Butyl-2-(hydroxymethyl)-3,4,5-piperidinetriol Hydrochloride; N-Butyldeoxymannojirimycin, Hydrochloride

Database IDs

• CAS Number: 355012-88-3
• PubChem SID: 162257431
• PubChem CID: 46780934

CALCULATED PROPERTIES

• Acid pKa: 12.902159
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.0550327
• LogD (pH = 7.4): -2.3039815
• Log P: -1.1787962
• Molar Refractivity: 55.7427 cm^3
• Polarizability: 22.479631 Å^3
• Polar Surface Area: 84.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Low Melting Solid

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - B690750

An extremely potent and selective a-D-mannosidase inhibitor.