2-[benzyl(carboxymethyl)amino]acetic acid

• ChemBase ID: 111659
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: OC(=O)CN(CC(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)CN(Cc1ccccc1)CC(=O)O
• InChI: InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)
• InChIKey: SZQUPQVVCLFZLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[benzyl(carboxymethyl)amino]acetic acid
• IUPAC Traditional name: [benzyl(carboxymethyl)amino]acetic acid
• Synonyms: N-BENZYLIMINODIACETIC ACID; N-Benzyliminodiacetic acid; N-苄基亚胺二乙酸

Database IDs

• CAS Number: 3987-53-9
• EC Number: 223-631-5
• MDL Number: MFCD00004285
• PubChem SID: 24891651; 162089629
• PubChem CID: 77606

CALCULATED PROPERTIES

• Acid pKa: 2.6666508
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5869286
• LogD (pH = 7.4): -5.2530804
• Log P: -1.7269187
• Molar Refractivity: 56.7699 cm^3
• Polarizability: 22.13286 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200-202 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Linear Formula: C6H5CH2N(CH2CO2H)2

DETAILS

MP Biomedicals - 05220272

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B24758

Packaging
25 g in poly bottle
5 g in glass bottle