1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylic acid dihydrochloride

• ChemBase ID: 258216
• Molecular Formular: C11H16Cl2N2O2
• Molecular Mass: 279.16294
• Monoisotopic Mass: 278.05888312
• SMILES: N1(C(C(=O)O)CCC1)Cc1ncccc1.Cl.Cl
• Canonical SMILES: OC(=O)C1CCCN1Cc1ccccn1.Cl.Cl
• InChI: InChI=1S/C11H14N2O2.2ClH/c14-11(15)10-5-3-7-13(10)8-9-4-1-2-6-12-9;;/h1-2,4,6,10H,3,5,7-8H2,(H,14,15);2*1H
• InChIKey: BOFBYGGUZLKDBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylic acid dihydrochloride
• IUPAC Traditional name: 1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylic acid dihydrochloride
• Synonyms: 1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylic acid dihydrochloride

Database IDs

• MDL Number: MFCD08543787
• PubChem SID: 164314126
• PubChem CID: 42935498

CALCULATED PROPERTIES

• Acid pKa: 2.5116496
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7364564
• LogD (pH = 7.4): -2.1064148
• Log P: -1.7333947
• Molar Refractivity: 55.2925 cm^3
• Polarizability: 21.791834 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.266

Product Information

• Purity: 95%