(3S,5R)-3-hydroxy-5-(pyridin-3-yl)pyrrolidin-2-one

• ChemBase ID: 171016
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: c1cncc(c1)[C@@H]1NC(=O)[C@H](C1)O
• Canonical SMILES: O=C1N[C@H](C[C@@H]1O)c1cccnc1
• InChI: InChI=1S/C9H10N2O2/c12-8-4-7(11-9(8)13)6-2-1-3-10-5-6/h1-3,5,7-8,12H,4H2,(H,11,13)/t7-,8+/m1/s1
• InChIKey: FSKXGZNNGSEMFP-SFYZADRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-3-hydroxy-5-(pyridin-3-yl)pyrrolidin-2-one
• IUPAC Traditional name: (3S,5R)-3-hydroxy-5-(pyridin-3-yl)pyrrolidin-2-one
• Synonyms: (trans)-3-Hydroxy-5-(3-pyridinyl)-2-pyrrolidinone; 3-trans-Hydroxy Norcotinine

Database IDs

• CAS Number: 1292911-83-1
• PubChem SID: 164226926
• PubChem CID: 51433541

CALCULATED PROPERTIES

• Acid pKa: 11.553958
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0256171
• LogD (pH = 7.4): -0.9578838
• Log P: -0.9569015
• Molar Refractivity: 45.8324 cm^3
• Polarizability: 17.918535 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethanol; Methanol; Water
• Apperance: White Solid
• Melting Point: 162-164°C

Safety Information

• Storage Condition: -20°C Freezer