(1-methylpyrrolidin-3-yl)(pyridin-3-yl)methanol

• ChemBase ID: 174028
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: c1(cccnc1)C(O)C1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)C(c1cccnc1)O
• InChI: InChI=1S/C11H16N2O/c1-13-6-4-10(8-13)11(14)9-3-2-5-12-7-9/h2-3,5,7,10-11,14H,4,6,8H2,1H3
• InChIKey: QSINNZHLMQZOOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methylpyrrolidin-3-yl)(pyridin-3-yl)methanol
• IUPAC Traditional name: (1-methylpyrrolidin-3-yl)(pyridin-3-yl)methanol
• Synonyms: α-(1-Methyl-3-pyrrolidinyl)-3-pyridinemethanol; 1-Methyl-3 (hydroxy- (3-pyridyl) methyl) Pyrrolidine (Mixture of Diastereomers)

Database IDs

• CAS Number: 887407-08-1
• PubChem SID: 164229938
• PubChem CID: 4180460

CALCULATED PROPERTIES

• Acid pKa: 13.946064
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.963313
• LogD (pH = 7.4): -1.2576301
• Log P: 0.13238563
• Molar Refractivity: 55.9565 cm^3
• Polarizability: 21.889673 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethanol; Methanol; Water
• Apperance: Yellow to Orange Oil

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - M323310

A nicotine derivative.

REFERENCES

• Joyce, N.J., et al.: Heterocycles, 29, 7, 1335 (1989)