[2-(2H-1,3-benzodioxol-5-yl)ethyl](pyridin-3-ylmethyl)amine; oxalic acid

• ChemBase ID: 10904
• Molecular Formular: C17H18N2O6
• Molecular Mass: 346.33462
• Monoisotopic Mass: 346.11648631
• SMILES: c1cncc(c1)CNCCc1cc2c(cc1)OCO2.O=C(O)C(=O)O
• Canonical SMILES: c1ccc(cn1)CNCCc1ccc2c(c1)OCO2.OC(=O)C(=O)O
• InChI: InChI=1S/C15H16N2O2.C2H2O4/c1-2-13(9-16-6-1)10-17-7-5-12-3-4-14-15(8-12)19-11-18-14;3-1(4)2(5)6/h1-4,6,8-9,17H,5,7,10-11H2;(H,3,4)(H,5,6)
• InChIKey: WGFSCLBGQKGOSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2H-1,3-benzodioxol-5-yl)ethyl](pyridin-3-ylmethyl)amine; oxalic acid
• IUPAC Traditional name: [2-(2H-1,3-benzodioxol-5-yl)ethyl](pyridin-3-ylmethyl)amine; oxalic acid
• Synonyms: (2-Benzo[1,3]dioxol-5-yl-ethyl)pyridin-3-yl-methylamine oxalate

Database IDs

• MDL Number: MFCD02622445
• PubChem SID: 160974211
• PubChem CID: 24746781

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2034503
• LogD (pH = 7.4): -0.010563591
• Log P: 1.95029
• Molar Refractivity: 72.2836 cm^3
• Polarizability: 28.455711 Å^3
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false