6-[(4,6-dioxo-1,4,5,6-tetrahydropyrimidin-2-yl)amino]hexanoic acid; trifluoroacetic acid

• ChemBase ID: 10795
• Molecular Formular: C12H16F3N3O6
• Molecular Mass: 355.2671496
• Monoisotopic Mass: 355.09911991
• SMILES: N1=C(NC(=O)CC1=O)NCCCCCC(=O)O.C(C(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.OC(=O)CCCCCNC1=NC(=O)CC(=O)N1
• InChI: InChI=1S/C10H15N3O4.C2HF3O2/c14-7-6-8(15)13-10(12-7)11-5-3-1-2-4-9(16)17;3-2(4,5)1(6)7/h1-6H2,(H,16,17)(H2,11,12,13,14,15);(H,6,7)
• InChIKey: FKXMDPLRKTYUAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(4,6-dioxo-1,4,5,6-tetrahydropyrimidin-2-yl)amino]hexanoic acid; trifluoroacetic acid
• IUPAC Traditional name: 6-[(4,6-dioxo-1,5-dihydropyrimidin-2-yl)amino]hexanoic acid; trifluoroacetic acid
• Synonyms: 6-(4,6-Dioxo-1,4,5,6-tetrahydropyrimidin-2-yl-amino)hexanoic acid trifluoroacetate

Database IDs

• MDL Number: MFCD06800640
• PubChem SID: 160974102
• PubChem CID: 45074734

CALCULATED PROPERTIES

• Acid pKa: 4.498191
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.557326
• LogD (pH = 7.4): -4.035282
• Log P: -0.48291424
• Molar Refractivity: 57.4696 cm^3
• Polarizability: 22.254456 Å^3
• Polar Surface Area: 107.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false