3-(2,4,6-trioxo-1,3-diazinan-5-yl)propanoic acid

• ChemBase ID: 13863
• Molecular Formular: C7H8N2O5
• Molecular Mass: 200.14882
• Monoisotopic Mass: 200.04332137
• SMILES: C1(C(=O)NC(=O)NC1=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC1C(=O)NC(=O)NC1=O
• InChI: InChI=1S/C7H8N2O5/c10-4(11)2-1-3-5(12)8-7(14)9-6(3)13/h3H,1-2H2,(H,10,11)(H2,8,9,12,13,14)
• InChIKey: YARSJLGLRSDQOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4,6-trioxo-1,3-diazinan-5-yl)propanoic acid
• IUPAC Traditional name: 3-(2,4,6-trioxo-1,3-diazinan-5-yl)propanoic acid
• Synonyms: 3-(2,4,6-Trioxo-hexahydro-pyrimidin-5-yl)-propionic acid

Database IDs

• CAS Number: 22384-33-4
• MDL Number: MFCD00609542
• PubChem SID: 160977170
• PubChem CID: 3100369

CALCULATED PROPERTIES

• Acid pKa: 3.4149714
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.5452843
• LogD (pH = 7.4): -6.5382333
• Log P: -1.1591612
• Molar Refractivity: 41.4167 cm^3
• Polarizability: 16.258215 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false