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

• ChemBase ID: 11543
• Molecular Formular: C13H19NO5
• Molecular Mass: 269.29366
• Monoisotopic Mass: 269.12632271
• SMILES: c1cc(oc1)CNC1CCCCC1.O=C(O)C(=O)O
• Canonical SMILES: C1CCC(CC1)NCc1ccco1.OC(=O)C(=O)O
• InChI: InChI=1S/C11H17NO.C2H2O4/c1-2-5-10(6-3-1)12-9-11-7-4-8-13-11;3-1(4)2(5)6/h4,7-8,10,12H,1-3,5-6,9H2;(H,3,4)(H,5,6)
• InChIKey: VTKRNTPJUDLRMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 435345-37-2
• MDL Number: MFCD05656886
• PubChem SID: 160974850
• PubChem CID: 9549530

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5997025
• LogD (pH = 7.4): 0.93511957
• Log P: 2.3911119
• Molar Refractivity: 52.7111 cm^3
• Polarizability: 20.87987 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false