2-[hydroxy(pyridin-4-yl)methyl]-2,3-dihydro-1H-pyrrolizin-1-one

• ChemBase ID: 280171
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: C1(C(=O)c2n(C1)ccc2)C(c1ccncc1)O
• Canonical SMILES: OC(C1Cn2c(C1=O)ccc2)c1ccncc1
• InChI: InChI=1S/C13H12N2O2/c16-12(9-3-5-14-6-4-9)10-8-15-7-1-2-11(15)13(10)17/h1-7,10,12,16H,8H2
• InChIKey: HGYHJOGYOJQYNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[hydroxy(pyridin-4-yl)methyl]-2,3-dihydro-1H-pyrrolizin-1-one
• IUPAC Traditional name: 2-[hydroxy(pyridin-4-yl)methyl]-2,3-dihydropyrrolizin-1-one
• Synonyms: 2-[hydroxy(pyridin-4-yl)methyl]-2,3-dihydro-1H-pyrrolizin-1-one

Database IDs

• MDL Number: MFCD06255167
• PubChem SID: 180665702
• PubChem CID: 4736945

CALCULATED PROPERTIES

• Acid pKa: 13.747068
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.41872203
• LogD (pH = 7.4): 0.5200747
• Log P: 0.52157927
• Molar Refractivity: 62.6092 cm^3
• Polarizability: 24.041584 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.036

Product Information

• Purity: 95%