1-methyl-2-[3-(pyridin-4-yl)propyl]pyrrolidine-2-carboxylic acid hydrochloride

• ChemBase ID: 62953
• Molecular Formular: C14H21ClN2O2
• Molecular Mass: 284.78174
• Monoisotopic Mass: 284.1291556
• SMILES: C1(N(CCC1)C)(C(=O)O)CCCc1ccncc1.Cl
• Canonical SMILES: CN1CCCC1(CCCc1ccncc1)C(=O)O.Cl
• InChI: InChI=1S/C14H20N2O2.ClH/c1-16-11-3-8-14(16,13(17)18)7-2-4-12-5-9-15-10-6-12;/h5-6,9-10H,2-4,7-8,11H2,1H3,(H,17,18);1H
• InChIKey: YYHCSEIGJWJBTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-[3-(pyridin-4-yl)propyl]pyrrolidine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-methyl-2-[3-(pyridin-4-yl)propyl]pyrrolidine-2-carboxylic acid hydrochloride
• Synonyms: 1-Methyl-2-(3-pyridin-4-yl-propyl)-pyrrolidine-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD21606200
• PubChem SID: 162028692
• PubChem CID: 71298922

CALCULATED PROPERTIES

• Acid pKa: 1.5225116
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0406053
• LogD (pH = 7.4): -0.6924114
• Log P: -0.687168
• Molar Refractivity: 69.7364 cm^3
• Polarizability: 27.233335 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false