2-[7,10-bis(carbamoylmethyl)-1,4,7,10-tetraazacyclotridecan-4-yl]acetamide

• ChemBase ID: 296296
• Molecular Formular: C15H31N7O3
• Molecular Mass: 357.45174
• Monoisotopic Mass: 357.24883789
• SMILES: C1CNCCN(CCN(CCN(C1)CC(=O)N)CC(=O)N)CC(=O)N
• Canonical SMILES: NC(=O)CN1CCN(CCCNCCN(CC1)CC(=O)N)CC(=O)N
• InChI: InChI=1S/C15H31N7O3/c16-13(23)10-20-4-1-2-19-3-5-21(11-14(17)24)7-9-22(8-6-20)12-15(18)25/h19H,1-12H2,(H2,16,23)(H2,17,24)(H2,18,25)
• InChIKey: JTTDZIRFXXXDCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[7,10-bis(carbamoylmethyl)-1,4,7,10-tetraazacyclotridecan-4-yl]acetamide
• IUPAC Traditional name: 2-[7,10-bis(carbamoylmethyl)-1,4,7,10-tetraazacyclotridecan-4-yl]acetamide
• Synonyms: TRITRAM; 1,4,7-Tris(aminocarbonylmethyl)-1,4,7,10-tetraazacyclotridecane hydrobromide; 1,4,7-三(氨碳酰甲基)-1,4,7,10-四氮环十四烷 氢溴酸盐

Database IDs

• MDL Number: MFCD09263314
• PubChem SID: 180681827
• PubChem CID: 30444226

CALCULATED PROPERTIES

• Acid pKa: 15.7861595
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -8.648375
• LogD (pH = 7.4): -6.3119817
• Log P: -4.235388
• Molar Refractivity: 95.3675 cm^3
• Polarizability: 37.407192 Å^3
• Polar Surface Area: 151.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Hygroscopic
• 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