2,2-bis({[3-(2-methylaziridin-1-yl)propanoyl]oxy}methyl)butyl 3-(2-methylaziridin-1-yl)propanoate

• ChemBase ID: 138222
• Molecular Formular: C24H41N3O6
• Molecular Mass: 467.59884
• Monoisotopic Mass: 467.29953605
• SMILES: CCC(COC(=O)CCN1CC1C)(COC(=O)CCN1CC1C)COC(=O)CCN1CC1C
• Canonical SMILES: CCC(COC(=O)CCN1CC1C)(COC(=O)CCN1CC1C)COC(=O)CCN1CC1C
• InChI: InChI=1S/C24H41N3O6/c1-5-24(15-31-21(28)6-9-25-12-18(25)2,16-32-22(29)7-10-26-13-19(26)3)17-33-23(30)8-11-27-14-20(27)4/h18-20H,5-17H2,1-4H3
• InChIKey: YKEGOEUSKXVSPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-bis({[3-(2-methylaziridin-1-yl)propanoyl]oxy}methyl)butyl 3-(2-methylaziridin-1-yl)propanoate
• IUPAC Traditional name: 2,2-bis({[3-(2-methylaziridin-1-yl)propanoyl]oxy}methyl)butyl 3-(2-methylaziridin-1-yl)propanoate
• Synonyms: Trimethylolpropane tris[3-(2-methylaziridin-1-yl)propionate]; Trimethylolpropane tris(2-methyl-1-aziridinepropionate); 三羟甲基丙烷 三(2-甲基-1-吖丙啶基丙酸酯); 三羟甲基丙烷三(2-甲基-1-氮杂环丙烷丙酸酯)

Database IDs

• CAS Number: 64265-57-2
• EC Number: 264-763-3
• MDL Number: MFCD00192542
• PubChem SID: 162232480; 24865317
• PubChem CID: 94611

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.071527235
• LogD (pH = 7.4): 1.395707
• Log P: 1.4308134
• Molar Refractivity: 123.7431 cm^3
• Polarizability: 49.65959 Å^3
• Polar Surface Area: 87.93 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -30°C
• Flash Point: 113 °C; 235.4 °F
• Density: 1.08; 1.1 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.477(lit.)

Safety Information

• RTECS: CM8544125
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Empirical Formula (Hill Notation): C24H41N3O6