N-(pyridin-2-ylmethyl)cyclohexanamine; oxalic acid

• ChemBase ID: 11104
• Molecular Formular: C14H20N2O4
• Molecular Mass: 280.3196
• Monoisotopic Mass: 280.14230713
• SMILES: n1c(CNC2CCCCC2)cccc1.O=C(O)C(=O)O
• Canonical SMILES: C1CCC(CC1)NCc1ccccn1.OC(=O)C(=O)O
• InChI: InChI=1S/C12H18N2.C2H2O4/c1-2-6-11(7-3-1)14-10-12-8-4-5-9-13-12;3-1(4)2(5)6/h4-5,8-9,11,14H,1-3,6-7,10H2;(H,3,4)(H,5,6)
• InChIKey: YJBUKUUFOOHXSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-2-ylmethyl)cyclohexanamine; oxalic acid
• IUPAC Traditional name: N-(pyridin-2-ylmethyl)cyclohexanamine; oxalic acid
• Synonyms: Cyclohexyl-pyridin-2-ylmethyl-amine oxalate

Database IDs

• MDL Number: MFCD06800486
• PubChem SID: 160974411
• PubChem CID: 17052993

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8191125
• LogD (pH = 7.4): 0.6870149
• Log P: 2.1946647
• Molar Refractivity: 57.6411 cm^3
• Polarizability: 23.143332 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false