1,4-bis(hydroxymethyl)-5-oxa-6-azabicyclo[2.1.1]hexane-2,3-diol hydrochloride

• ChemBase ID: 89335
• Molecular Formular: C6H12ClNO5
• Molecular Mass: 213.61618
• Monoisotopic Mass: 213.04040017
• SMILES: C(C12C(C(C(N1)(O2)CO)O)O)O.Cl
• Canonical SMILES: OCC12NC(O1)(C(C2O)O)CO.Cl
• InChI: InChI=1S/C6H11NO5.ClH/c8-1-5-3(10)4(11)6(2-9,7-5)12-5;/h3-4,7-11H,1-2H2;1H
• InChIKey: QLBBNOHWPWKSDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(hydroxymethyl)-5-oxa-6-azabicyclo[2.1.1]hexane-2,3-diol hydrochloride
• IUPAC Traditional name: 1,4-bis(hydroxymethyl)-5-oxa-6-azabicyclo[2.1.1]hexane-2,3-diol hydrochloride
• Synonyms: 2,5-Anhydro-2,5-imino-D-mannitol hydrochloride

Database IDs

• MDL Number: MFCD00467684
• PubChem SID: 162076215
• PubChem CID: 71299542

CALCULATED PROPERTIES

• Acid pKa: 12.178128
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -2.1034887
• LogD (pH = 7.4): -2.103416
• Log P: -2.1034076
• Molar Refractivity: 35.9989 cm^3
• Polarizability: 15.2696705 Å^3
• Polar Surface Area: 102.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Apollo Scientific Ltd - OR4835T

Many pyrrolidines are powerful inhibitors of glycohydrolases, enzymes responsible for glycoproteinprocessing & the gastrointestinal breakdown of dietarycarbohydrates.