N-(pyridin-4-ylmethyl)cyclopentanamine; oxalic acid

• ChemBase ID: 121456
• Molecular Formular: C13H18N2O4
• Molecular Mass: 266.29302
• Monoisotopic Mass: 266.12665707
• SMILES: C(=O)(C(=O)O)O.n1ccc(CNC2CCCC2)cc1
• Canonical SMILES: C1CCC(C1)NCc1ccncc1.OC(=O)C(=O)O
• InChI: InChI=1S/C11H16N2.C2H2O4/c1-2-4-11(3-1)13-9-10-5-7-12-8-6-10;3-1(4)2(5)6/h5-8,11,13H,1-4,9H2;(H,3,4)(H,5,6)
• InChIKey: XHPPVRHKZHLNRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-4-ylmethyl)cyclopentanamine; oxalic acid
• IUPAC Traditional name: N-(pyridin-4-ylmethyl)cyclopentanamine; oxalic acid
• Synonyms: N-(pyridin-4-ylmethyl)cyclopentanamine oxalate

Database IDs

• PubChem SID: 162215809
• PubChem CID: 17053125

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5285647
• LogD (pH = 7.4): -0.5838799
• Log P: 1.668624
• Molar Refractivity: 53.5623 cm^3
• Polarizability: 21.295828 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: (COOH)2