tert-butyl N,N-bis(2-hydroxyethyl)carbamate

• ChemBase ID: 90731
• Molecular Formular: C9H19NO4
• Molecular Mass: 205.25146
• Monoisotopic Mass: 205.13140809
• SMILES: N(CCO)(CCO)C(=O)OC(C)(C)C
• Canonical SMILES: OCCN(C(=O)OC(C)(C)C)CCO
• InChI: InChI=1S/C9H19NO4/c1-9(2,3)14-8(13)10(4-6-11)5-7-12/h11-12H,4-7H2,1-3H3
• InChIKey: KMUNFRBJXIEULW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N,N-bis(2-hydroxyethyl)carbamate
• IUPAC Traditional name: tert-butyl N,N-bis(2-hydroxyethyl)carbamate
• Synonyms: tert-Butyl bis(2-hydroxyethyl)carbamate; Bis(2-hydroxyethyl)amine, N-BOC protected; tert-Butyl N,N-bis(2-hydroxyethyl)carbamate; N-Boc-diethanolamine; N,N-双(2-羟乙基)氨基甲酸叔丁酯; N-Boc-二乙醇胺

Database IDs

• CAS Number: 103898-11-9
• MDL Number: MFCD01862953
• Beilstein Number: 4386562
• PubChem SID: 162077471; 24849248
• PubChem CID: 4360601

CALCULATED PROPERTIES

• Acid pKa: 15.268766
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.28988943
• LogD (pH = 7.4): -0.28988945
• Log P: -0.28988943
• Molar Refractivity: 52.2731 cm^3
• Polarizability: 20.523457 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.085; 1.085 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.460

Safety Information

• Storage Warning: Irritant/Moisture Sensitive/Store under Argon
• 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: ≥98.0% (GC)
• Empirical Formula (Hill Notation): C9H19NO4

DETAILS

Sigma Aldrich - 15268

Other Notes
Building block for the synthesis of cationic lipids, nucleosides, etc1,2; monomer for synthesis of poly(urethanes)3
Packaging
5, 25 mL in glass bottle