2-({4-[(carboxymethyl)amino]phenyl}amino)acetic acid

• ChemBase ID: 176468
• Molecular Formular: C10H12N2O4
• Molecular Mass: 224.21328
• Monoisotopic Mass: 224.07970687
• SMILES: c1c(ccc(c1)NCC(=O)O)NCC(=O)O
• Canonical SMILES: OC(=O)CNc1ccc(cc1)NCC(=O)O
• InChI: InChI=1S/C10H12N2O4/c13-9(14)5-11-7-1-2-8(4-3-7)12-6-10(15)16/h1-4,11-12H,5-6H2,(H,13,14)(H,15,16)
• InChIKey: AEMHLEHHONVKCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[(carboxymethyl)amino]phenyl}amino)acetic acid
• IUPAC Traditional name: ({4-[(carboxymethyl)amino]phenyl}amino)acetic acid
• Synonyms: N,N’-1,4-Phenylenebis-glycine; N,N'-1,4-Phenylenedi-glycine

Database IDs

• CAS Number: 10097-07-1
• PubChem SID: 164232378
• PubChem CID: 20314625

CALCULATED PROPERTIES

• Acid pKa: 1.7373348
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -7.0563183
• LogD (pH = 7.4): -6.9429936
• Log P: -3.2822003
• Molar Refractivity: 58.6148 cm^3
• Polarizability: 21.109644 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Brown Solid