2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclotridecan-1-yl]acetic acid

• ChemBase ID: 296324
• Molecular Formular: C17H30N4O8
• Molecular Mass: 418.4421
• Monoisotopic Mass: 418.20636394
• SMILES: C1CN(CCN(CCN(CCN(C1)CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O
• InChI: InChI=1S/C17H30N4O8/c22-14(23)10-18-2-1-3-19(11-15(24)25)5-7-21(13-17(28)29)9-8-20(6-4-18)12-16(26)27/h1-13H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)
• InChIKey: WTHDJYYROCOPPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclotridecan-1-yl]acetic acid
• IUPAC Traditional name: [4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclotridecan-1-yl]acetic acid
• Synonyms: TRITA; 1,4,7,10-Tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclotridecane; 1,4,7,10-四(羧甲基)-1,4,7,10-四氮杂环十三烷

Database IDs

• CAS Number: 60239-20-5
• MDL Number: MFCD09263317
• PubChem SID: 180681855
• PubChem CID: 10180281

CALCULATED PROPERTIES

• Acid pKa: -0.41589844
• H Acceptors: 12
• H Donor: 4
• LogD (pH = 5.5): -10.289642
• LogD (pH = 7.4): -13.623665
• Log P: -8.026058
• Molar Refractivity: 101.2802 cm^3
• Polarizability: 39.71209 Å^3
• Polar Surface Area: 162.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A