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

• ChemBase ID: 87846
• Molecular Formular: C6H14ClNO3
• Molecular Mass: 183.63326
• Monoisotopic Mass: 183.06622099
• SMILES: N1[C@H]([C@@H]([C@@H]([C@H](C1)O)O)O)C.Cl
• Canonical SMILES: O[C@H]1CN[C@H]([C@@H]([C@@H]1O)O)C.Cl
• InChI: InChI=1S/C6H13NO3.ClH/c1-3-5(9)6(10)4(8)2-7-3;/h3-10H,2H2,1H3;1H/t3-,4-,5-,6+;/m0./s1
• InChIKey: SHSBWMUIVLOMIL-VKYWDCQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4R,5S)-2-methylpiperidine-3,4,5-triol hydrochloride
• IUPAC Traditional name: (2S,3S,4R,5S)-2-methylpiperidine-3,4,5-triol hydrochloride
• Synonyms: Deoxyfuconojirimycin hydrochloride; (2S,3R,4S,5R)-2-Methylpiperidine-3,4,5-triol hydrochloride; (2S,3R,4S,5R)-2-Methyl-3,4,5-trihydroxypiperidine hydrochloride

Database IDs

• CAS Number: 210174-73-5
• MDL Number: MFCD00269961
• PubChem SID: 162074886
• PubChem CID: 71299527

CALCULATED PROPERTIES

• Acid pKa: 12.933748
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -4.7157183
• LogD (pH = 7.4): -3.081536
• Log P: -1.8388332
• Molar Refractivity: 35.0307 cm^3
• Polarizability: 14.5027485 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-157°C

Safety Information

• Storage Warning: Irritant/Hygroscopic/Store under Argon

DETAILS

Apollo Scientific Ltd - OR3600T

A powerful & specific inhibitor of several a-L-fucosidases.