5-(1-methyl-4,5-dihydro-1H-pyrrol-2-yl)pyridin-2-ol

• ChemBase ID: 170865
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: c1cc(ncc1C1=CCCN1C)O
• Canonical SMILES: Oc1ccc(cn1)C1=CCCN1C
• InChI: InChI=1S/C10H12N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h3-5,7H,2,6H2,1H3,(H,11,13)
• InChIKey: LWGKCPAYDQWMMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-methyl-4,5-dihydro-1H-pyrrol-2-yl)pyridin-2-ol
• IUPAC Traditional name: 5-(1-methyl-4,5-dihydropyrrol-2-yl)pyridin-2-ol
• Synonyms: 5-(4,5-Dihydro-1-methyl-1H-pyrrol-2-yl)-2(1H)-pyridinone; 5-(1-Methyl-2-pyrrolin-2-yl)-2-pyridinol; 6-Hydroxy-N-methyl Myosmine

Database IDs

• CAS Number: 68104-57-4
• PubChem SID: 164226775
• PubChem CID: 52944012

CALCULATED PROPERTIES

• Acid pKa: 11.397701
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.85578936
• LogD (pH = 7.4): 0.7753953
• Log P: 1.1211703
• Molar Refractivity: 53.4428 cm^3
• Polarizability: 19.478622 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H947990

An intermediate in Nicotine (N412420) metabolism.

REFERENCES

• Hochstein, L.I., et al.: J. Biol. Chem., 235, 795 (1960)