3-(pyrrolidin-3-ylmethyl)pyridine; oxalic acid

• ChemBase ID: 76360
• Molecular Formular: C12H16N2O4
• Molecular Mass: 252.26644
• Monoisotopic Mass: 252.111007
• SMILES: O=C(O)C(=O)O.N1CC(Cc2cnccc2)CC1
• Canonical SMILES: C1NCC(C1)Cc1cccnc1.OC(=O)C(=O)O
• InChI: InChI=1S/C10H14N2.C2H2O4/c1-2-9(7-11-4-1)6-10-3-5-12-8-10;3-1(4)2(5)6/h1-2,4,7,10,12H,3,5-6,8H2;(H,3,4)(H,5,6)
• InChIKey: IMVHZHYTGHDXCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidin-3-ylmethyl)pyridine; oxalic acid
• IUPAC Traditional name: 3-(pyrrolidin-3-ylmethyl)pyridine; oxalic acid
• Synonyms: 3-(Pyrrolidin-3-ylmethyl)pyridine oxalate

Database IDs

• MDL Number: MFCD04117738
• PubChem SID: 162041266
• PubChem CID: 44118725

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5450354
• LogD (pH = 7.4): -2.1793892
• Log P: 0.938592
• Molar Refractivity: 49.2451 cm^3
• Polarizability: 19.37395 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant