(3S,4S)-4-(morpholin-4-yl)pyrrolidin-3-ol dihydrochloride

• ChemBase ID: 143905
• Molecular Formular: C8H18Cl2N2O2
• Molecular Mass: 245.14672
• Monoisotopic Mass: 244.07453319
• SMILES: C1COCCN1[C@H]1CNC[C@@H]1O.Cl.Cl
• Canonical SMILES: O[C@H]1CNC[C@@H]1N1CCOCC1.Cl.Cl
• InChI: InChI=1S/C8H16N2O2.2ClH/c11-8-6-9-5-7(8)10-1-3-12-4-2-10;;/h7-9,11H,1-6H2;2*1H/t7-,8-;;/m0../s1
• InChIKey: FYRDBEHYFIRUNY-FOMWZSOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(morpholin-4-yl)pyrrolidin-3-ol dihydrochloride
• IUPAC Traditional name: (3S,4S)-4-(morpholin-4-yl)pyrrolidin-3-ol dihydrochloride
• Synonyms: trans-4-(4-Morpholinyl)-3-pyrrolidinol dihydrochloride

Database IDs

• MDL Number: MFCD18071434
• PubChem SID: 162238122
• PubChem CID: 71311034

CALCULATED PROPERTIES

• Acid pKa: 14.195779
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.388954
• LogD (pH = 7.4): -3.7043762
• Log P: -1.1348273
• Molar Refractivity: 45.4507 cm^3
• Polarizability: 18.385439 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C8H18Cl2N2O2

DETAILS

Sigma Aldrich - CBR00675

Other Notes
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Legal Information
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