2-[(carboxymethyl)(C-hydroxycarbonimidoylmethyl)amino]acetic acid

• ChemBase ID: 288404
• Molecular Formular: C6H10N2O5
• Molecular Mass: 190.154
• Monoisotopic Mass: 190.05897143
• SMILES: OC(=N)CN(CC(=O)O)CC(=O)O
• Canonical SMILES: OC(=N)CN(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)
• InChIKey: QZTKDVCDBIDYMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(carboxymethyl)(C-hydroxycarbonimidoylmethyl)amino]acetic acid
• IUPAC Traditional name: [(carboxymethyl)(C-hydroxycarbonimidoylmethyl)amino]acetic acid
• Synonyms: 2,2'-((2-Amino-2-oxoethyl)azanediyl)diacetic acid

Database IDs

• CAS Number: 26239-55-4
• MDL Number: MFCD00008031
• PubChem SID: 180673935
• PubChem CID: 117765

CALCULATED PROPERTIES

• Acid pKa: 1.7822511
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -7.5294666
• LogD (pH = 7.4): -10.54558
• Log P: -4.3972306
• Molar Refractivity: 51.0007 cm^3
• Polarizability: 15.816529 Å^3
• Polar Surface Area: 121.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%