ethyl 3-[6-(pyrrolidin-2-yl)pyridin-2-yl]propanoate dihydrochloride

• ChemBase ID: 62162
• Molecular Formular: C14H22Cl2N2O2
• Molecular Mass: 321.24268
• Monoisotopic Mass: 320.10583331
• SMILES: n1c(C2NCCC2)cccc1CCC(=O)OCC.Cl.Cl
• Canonical SMILES: CCOC(=O)CCc1cccc(n1)C1CCCN1.Cl.Cl
• InChI: InChI=1S/C14H20N2O2.2ClH/c1-2-18-14(17)9-8-11-5-3-6-13(16-11)12-7-4-10-15-12;;/h3,5-6,12,15H,2,4,7-10H2,1H3;2*1H
• InChIKey: NPOAOOIDPBEFEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[6-(pyrrolidin-2-yl)pyridin-2-yl]propanoate dihydrochloride
• IUPAC Traditional name: ethyl 3-[6-(pyrrolidin-2-yl)pyridin-2-yl]propanoate dihydrochloride
• Synonyms: 3-(6-Pyrrolidin-2-yl-pyridin-2-yl)-propionic acid ethyl ester dihydrochloride

Database IDs

• MDL Number: MFCD21605805
• PubChem SID: 162027901
• PubChem CID: 71298558

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.686999
• LogD (pH = 7.4): -0.5252505
• Log P: 1.4720827
• Molar Refractivity: 68.9157 cm^3
• Polarizability: 27.559193 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false