N-(oxolan-2-ylmethyl)cyclopentanamine; oxalic acid

• ChemBase ID: 14870
• Molecular Formular: C12H21NO5
• Molecular Mass: 259.29884
• Monoisotopic Mass: 259.14197278
• SMILES: C1CC(OC1)CNC1CCCC1.O=C(O)C(=O)O
• Canonical SMILES: C1CCC(C1)NCC1CCCO1.OC(=O)C(=O)O
• InChI: InChI=1S/C10H19NO.C2H2O4/c1-2-5-9(4-1)11-8-10-6-3-7-12-10;3-1(4)2(5)6/h9-11H,1-8H2;(H,3,4)(H,5,6)
• InChIKey: OMXWLJFWZDDFFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)cyclopentanamine; oxalic acid
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)cyclopentanamine; oxalic acid
• Synonyms: Cyclopentyl-(tetrahydro-furan-2-ylmethyl)-amine oxalate

Database IDs

• MDL Number: MFCD05656875
• PubChem SID: 160978177
• PubChem CID: 45074899

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6466672
• LogD (pH = 7.4): -1.0845702
• Log P: 1.5804124
• Molar Refractivity: 49.3613 cm^3
• Polarizability: 19.910645 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false