tert-butyl 2-{[2-(tert-butoxy)-2-oxoethyl]amino}acetate

• ChemBase ID: 150760
• Molecular Formular: C12H23NO4
• Molecular Mass: 245.31532
• Monoisotopic Mass: 245.16270822
• SMILES: CC(C)(C)OC(=O)CNCC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)CNCC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H23NO4/c1-11(2,3)16-9(14)7-13-8-10(15)17-12(4,5)6/h13H,7-8H2,1-6H3
• InChIKey: SMXMBXPLRFTROI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-{[2-(tert-butoxy)-2-oxoethyl]amino}acetate
• IUPAC Traditional name: tert-butyl 2-{[2-(tert-butoxy)-2-oxoethyl]amino}acetate
• Synonyms: Di-tert-butyl iminodiacetate; Di-tert-butyl 2,2'-azanediyldiacetate; 亚氨基二乙酸二叔丁酯

Database IDs

• CAS Number: 85916-13-8
• MDL Number: MFCD01863672
• PubChem SID: 162244920; 24873439
• PubChem CID: 4393691

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1621054
• LogD (pH = 7.4): 1.1627868
• Log P: 1.1627955
• Molar Refractivity: 64.012 cm^3
• Polarizability: 25.916006 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-42 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%
• Linear Formula: HN[CH2CO2C(CH3)3]2

DETAILS

Sigma Aldrich - 511323

Packaging
1, 5 g in glass bottle