bis(methyl[1-(pyridin-2-yl)ethyl]amine); oxalic acid

• ChemBase ID: 143845
• Molecular Formular: C18H26N4O4
• Molecular Mass: 362.42344
• Monoisotopic Mass: 362.19540533
• SMILES: CC(c1ccccn1)NC.CC(c1ccccn1)NC.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CNC(c1ccccn1)C.CNC(c1ccccn1)C
• InChI: InChI=1S/2C8H12N2.C2H2O4/c2*1-7(9-2)8-5-3-4-6-10-8;3-1(4)2(5)6/h2*3-7,9H,1-2H3;(H,3,4)(H,5,6)
• InChIKey: VGALIQDGQSIUTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(methyl[1-(pyridin-2-yl)ethyl]amine); oxalic acid
• IUPAC Traditional name: bis(methyl[1-(pyridin-2-yl)ethyl]amine); oxalic acid
• Synonyms: N-Methyl-1-pyridin-2-ylethanamine hemioxalate

Database IDs

• MDL Number: MFCD18071246
• PubChem SID: 162238062
• PubChem CID: 53398918

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8604116
• LogD (pH = 7.4): -0.19679698
• Log P: 0.96415836
• Molar Refractivity: 41.1208 cm^3
• Polarizability: 16.497211 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C18H26N4O4

DETAILS

Sigma Aldrich - CBR00961

Other Notes
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