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

• ChemBase ID: 134483
• Molecular Formular: C20H33N3O7
• Molecular Mass: 427.49192
• Monoisotopic Mass: 427.23185041
• SMILES: C1CN1CCC(=O)OCC(CO)(COC(=O)CCN1CC1)COC(=O)CCN1CC1
• Canonical SMILES: OCC(COC(=O)CCN1CC1)(COC(=O)CCN1CC1)COC(=O)CCN1CC1
• InChI: InChI=1S/C20H33N3O7/c24-13-20(14-28-17(25)1-4-21-7-8-21,15-29-18(26)2-5-22-9-10-22)16-30-19(27)3-6-23-11-12-23/h24H,1-16H2
• InChIKey: KAPCRJOPWXUMSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-bis({[3-(aziridin-1-yl)propanoyl]oxy}methyl)-3-hydroxypropyl 3-(aziridin-1-yl)propanoate
• IUPAC Traditional name: xama 7
• Synonyms: TAZO, Xama 7; Pentaerythritol tris[3-(1-aziridinyl)propionate]; 季戊四醇三(3-氮丙啶基)丙酸酯

Database IDs

• CAS Number: 57116-45-7
• EC Number: 260-568-2
• MDL Number: MFCD01757346
• Beilstein Number: 6618745
• PubChem SID: 24887029; 162228759
• PubChem CID: 92667

CALCULATED PROPERTIES

• Acid pKa: 14.894925
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.7373753
• LogD (pH = 7.4): -1.5686153
• Log P: -1.5442514
• Molar Refractivity: 107.6604 cm^3
• Polarizability: 42.98748 Å^3
• Polar Surface Area: 108.39 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Auto Ignition Point: 899 °F
• Density: 1.158 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.496; n20/D 1.496(lit.)

Safety Information

• RTECS: CM8492750
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36-40
• Safety Statements: 26-27-36-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H351
• GHS Precautionary statements: P281-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥90% (CHN)
• Grade: technical
• Empirical Formula (Hill Notation): C20H33N3O7