2-fluoro-1-N-(oxolan-2-ylmethyl)benzene-1,4-diamine; bis(oxalic acid)

• ChemBase ID: 278043
• Molecular Formular: C15H19FN2O9
• Molecular Mass: 390.3177632
• Monoisotopic Mass: 390.10745842
• SMILES: C(=O)(C(=O)O)O.C(=O)(C(=O)O)O.c1(cc(N)ccc1NCC1OCCC1)F
• Canonical SMILES: OC(=O)C(=O)O.OC(=O)C(=O)O.Nc1ccc(c(c1)F)NCC1CCCO1
• InChI: InChI=1S/C11H15FN2O.2C2H2O4/c12-10-6-8(13)3-4-11(10)14-7-9-2-1-5-15-9;2*3-1(4)2(5)6/h3-4,6,9,14H,1-2,5,7,13H2;2*(H,3,4)(H,5,6)
• InChIKey: ZOQLNEQXQUABDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-1-N-(oxolan-2-ylmethyl)benzene-1,4-diamine; bis(oxalic acid)
• IUPAC Traditional name: 2-fluoro-1-N-(oxolan-2-ylmethyl)benzene-1,4-diamine; bis(oxalic acid)
• Synonyms: 2-fluoro-1-N-(oxolan-2-ylmethyl)benzene-1,4-diamine; bis(oxalic acid)

Database IDs

• MDL Number: MFCD19982488
• PubChem SID: 164333953
• PubChem CID: 53534030

CALCULATED PROPERTIES

• Acid pKa: 19.10153
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.035414
• LogD (pH = 7.4): 1.1762593
• Log P: 1.178389
• Molar Refractivity: 59.4233 cm^3
• Polarizability: 21.459671 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 1.405

Product Information

• Purity: 95%