2-({2-[bis(carboxymethyl)amino]ethyl}({[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]carbamoyl}methyl)amino)acetic acid

• ChemBase ID: 172490
• Molecular Formular: C16H22N4O9
• Molecular Mass: 414.36728
• Monoisotopic Mass: 414.1386783
• SMILES: C(CNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N1C(=O)C=CC1=O
• Canonical SMILES: O=C(CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O)NCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C16H22N4O9/c21-11(17-3-4-20-12(22)1-2-13(20)23)7-18(8-14(24)25)5-6-19(9-15(26)27)10-16(28)29/h1-2H,3-10H2,(H,17,21)(H,24,25)(H,26,27)(H,28,29)
• InChIKey: PFNWAIQNRXJGKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[bis(carboxymethyl)amino]ethyl}({[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]carbamoyl}methyl)amino)acetic acid
• IUPAC Traditional name: ({2-[bis(carboxymethyl)amino]ethyl}({[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamoyl}methyl)amino)acetic acid
• Synonyms: [N-(2-Maleimidoethyl]ethylenediamine-N,N,N',N'-tetraacetic Acid, Monoamide, Technical Grade

Database IDs

• CAS Number: 1185102-85-5
• PubChem SID: 164228400
• PubChem CID: 29982814

CALCULATED PROPERTIES

• Acid pKa: 1.4241006
• H Acceptors: 11
• H Donor: 4
• LogD (pH = 5.5): -9.45853
• LogD (pH = 7.4): -12.595234
• Log P: -5.951164
• Molar Refractivity: 95.3436 cm^3
• Polarizability: 36.727844 Å^3
• Polar Surface Area: 184.86 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Water
• Apperance: Pale Yellow Solid
• Melting Point: 120-122°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - M138480

A heterobifunctional crosslinking reagent. Approximately 80% pure, contains EDTA.