1,3-diethyl 2-{[(tert-butoxy)carbonyl]amino}propanedioate

• ChemBase ID: 80238
• Molecular Formular: C12H21NO6
• Molecular Mass: 275.29824
• Monoisotopic Mass: 275.1368874
• SMILES: N(C(=O)OC(C)(C)C)C(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO6/c1-6-17-9(14)8(10(15)18-7-2)13-11(16)19-12(3,4)5/h8H,6-7H2,1-5H3,(H,13,16)
• InChIKey: ULRLHEXGRUWQLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-{[(tert-butoxy)carbonyl]amino}propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-[(tert-butoxycarbonyl)amino]propanedioate
• Synonyms: diethyl 2-[(tert-butoxycarbonyl)amino]malonate; (Boc-amino)malonic acid diethyl ester; Diethyl 2-[N-(tert-butoxycarbonyl)amino]malonate; Diethyl (Boc-amino)malonate; Diethyl (Boc-amino)malonate; (叔丁氧羰基氨基)丙二酸二乙酯; 2-[N-(叔丁氧羰基)氨基]丙二酸二乙酯; 二乙基 2-Boc-氨基丙二酸

Database IDs

• CAS Number: 102831-44-7
• MDL Number: MFCD00239423
• Beilstein Number: 5055305
• PubChem SID: 24868409; 162067358
• PubChem CID: 382219

CALCULATED PROPERTIES

• Acid pKa: 8.731144
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8107557
• LogD (pH = 7.4): 1.7912238
• Log P: 1.3443439
• Molar Refractivity: 65.8919 cm^3
• Polarizability: 26.413855 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Colourless Oil
• Boiling Point: 218 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.079 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.438; n20/D 1.438(lit.)

Safety Information

• Storage Condition: -20°C Freezer
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-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: ≥97.0% (GC); 97%
• Grade: purum
• Linear Formula: (CH3)3COCONHCH(CO2CH2CH3)2

DETAILS

Sigma Aldrich - 448486

Packaging
25 mL in poly bottle