2-(hydroxymethyl)-1-methylpiperidine-3,4,5-triol

• ChemBase ID: 104042
• Molecular Formular: C7H15NO4
• Molecular Mass: 177.1983
• Monoisotopic Mass: 177.10010797
• SMILES: CN1CC(O)C(O)C(O)C1CO
• Canonical SMILES: OCC1N(C)CC(C(C1O)O)O
• InChI: InChI=1S/C7H15NO4/c1-8-2-5(10)7(12)6(11)4(8)3-9/h4-7,9-12H,2-3H2,1H3
• InChIKey: AAKDPDFZMNYDLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-1-methylpiperidine-3,4,5-triol
• IUPAC Traditional name: 2-(hydroxymethyl)-1-methylpiperidine-3,4,5-triol
• Synonyms: N-METHYLDEOXYNOJIRIMYCIN

Database IDs

• CAS Number: 69567-10-8
• PubChem SID: 162091011
• PubChem CID: 4381

CALCULATED PROPERTIES

• Acid pKa: 12.902485
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.7624073
• LogD (pH = 7.4): -3.035791
• Log P: -2.5026953
• Molar Refractivity: 41.8691 cm^3
• Polarizability: 17.006718 Å^3
• Polar Surface Area: 84.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C

Product Information

• Purity: ≥98%

DETAILS

MP Biomedicals - 02154235

Purity: ≥98%