3-[6-(1-methylpyrrolidin-2-yl)pyridin-2-yl]propanoic acid

• ChemBase ID: 62133
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: n1c(C2N(CCC2)C)cccc1CCC(=O)O
• Canonical SMILES: OC(=O)CCc1cccc(n1)C1CCCN1C
• InChI: InChI=1S/C13H18N2O2/c1-15-9-3-6-12(15)11-5-2-4-10(14-11)7-8-13(16)17/h2,4-5,12H,3,6-9H2,1H3,(H,16,17)
• InChIKey: KVSZKDGWGLUHGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[6-(1-methylpyrrolidin-2-yl)pyridin-2-yl]propanoic acid
• IUPAC Traditional name: 3-[6-(1-methylpyrrolidin-2-yl)pyridin-2-yl]propanoic acid
• Synonyms: 3-[6-(1-Methyl-pyrrolidin-2-yl)-pyridin-2-yl]-propionic acid

Database IDs

• MDL Number: MFCD18381776
• PubChem SID: 162027872
• PubChem CID: 66510005

CALCULATED PROPERTIES

• Acid pKa: 4.018786
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.361394
• LogD (pH = 7.4): -1.449424
• Log P: -1.3565563
• Molar Refractivity: 64.6927 cm^3
• Polarizability: 25.46595 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false