tert-butyl N-(2-aminoethyl)-N-methylcarbamate

• ChemBase ID: 66528
• Molecular Formular: C8H18N2O2
• Molecular Mass: 174.24072
• Monoisotopic Mass: 174.13682783
• SMILES: N(C)(CCN)C(=O)OC(C)(C)C
• Canonical SMILES: NCCN(C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C8H18N2O2/c1-8(2,3)12-7(11)10(4)6-5-9/h5-6,9H2,1-4H3
• InChIKey: QYJVBVKFXDHFPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-aminoethyl)-N-methylcarbamate
• IUPAC Traditional name: tert-butyl N-(2-aminoethyl)-N-methylcarbamate
• Synonyms: tert-Butyl N-(2-aminoethyl)-N-methylcarbamate; N-Boc-N-methylethylenediamine; 2-Aminoethyl(methyl)carbamic Acid tert-Butyl Ester; 2-Methylpropan-2-yl N-(2-Aminoethyl)-N-methylcarbamate; N-(2-Aminoethyl)-N-methyl-N-(tert-butoxycarbonyl)amine; N-(2-Aminoethyl)-N-methylcarbamic Acid tert-Butyl Ester; N-Boc-N-methylethylenediamine; tert-Butyl 2-aminoethyl(methyl)carbamate; tert-Butyl N-(2-aminoethyl)-N-(methyl)carbamate; tert-Butyl N-Methyl-N-(2-aminoethyl)carbamate; N-(2-Aminoethyl)-N-methyl-carbamic Acid 1,1-Dimethylethyl Ester; N-Boc-(2-Aminoethyl)-N-methylamine; tert-butyl (2-aminoethyl)methylcarbamate; tert-butyl N-(2-aminoethyl)-N-methylcarbamate; N-(2-氨基乙基)-N-甲基氨基甲酸叔丁酯; N-Boc-N-甲基乙二胺

Database IDs

• CAS Number: 121492-06-6
• MDL Number: MFCD01317789
• Beilstein Number: 3588326
• PubChem SID: 24849556; 162032266
• PubChem CID: 2756424

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6465015
• LogD (pH = 7.4): -1.4451706
• Log P: 0.2933308
• Molar Refractivity: 47.6383 cm^3
• Polarizability: 18.901976 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Light Yellow Oil
• Flash Point: >100 °C; >212 °F
• Density: 0.975 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.447
• Hydrophobicity(logP): 1.224

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (GC); 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C8H18N2O2

DETAILS

Sigma Aldrich - 15567

Other Notes
Mono-protected building block1,2
Packaging
1, 5 mL in glass bottle