3-[3-(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid

• ChemBase ID: 287838
• Molecular Formular: C9H11N3O7
• Molecular Mass: 273.19954
• Monoisotopic Mass: 273.05969971
• SMILES: O=c1n(CCC(=O)O)c(=O)n(CCC(=O)O)c(=O)[nH]1
• Canonical SMILES: OC(=O)CCn1c(=O)[nH]c(=O)n(c1=O)CCC(=O)O
• InChI: InChI=1S/C9H11N3O7/c13-5(14)1-3-11-7(17)10-8(18)12(9(11)19)4-2-6(15)16/h1-4H2,(H,13,14)(H,15,16)(H,10,17,18)
• InChIKey: JCUMQTAAEUDUPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid
• IUPAC Traditional name: 3-[3-(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid
• Synonyms: 3,3'-(2,4,6-Trioxo-1,3,5-triazinane-1,3-diyl)dipropanoic acid

Database IDs

• CAS Number: 2904-40-7
• MDL Number: MFCD04038422
• PubChem SID: 180673369
• PubChem CID: 223763

CALCULATED PROPERTIES

• Acid pKa: 3.3528438
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.7076697
• LogD (pH = 7.4): -7.8215866
• Log P: -1.1574675
• Molar Refractivity: 56.0892 cm^3
• Polarizability: 21.785805 Å^3
• Polar Surface Area: 144.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%