tert-butyl N-(4-aminobutyl)carbamate

• ChemBase ID: 152182
• Molecular Formular: C9H20N2O2
• Molecular Mass: 188.2673
• Monoisotopic Mass: 188.15247789
• SMILES: CC(C)(C)OC(=O)NCCCCN
• Canonical SMILES: NCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H20N2O2/c1-9(2,3)13-8(12)11-7-5-4-6-10/h4-7,10H2,1-3H3,(H,11,12)
• InChIKey: ZFQWJXFJJZUVPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-aminobutyl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-aminobutyl)carbamate
• Synonyms: N-Boc-1,4-diaminobutane; tert-Butyl N-(4-aminobutyl)carbamate; N-Boc-1,4-butanediamine; tert-butyl N-(4-aminobutyl)carbamate; tert-Butyl (4-aMinobutyl)carbaMate; N-(4-氨丁基)氨基甲酸叔丁酯; N-Boc-1,4-二氨基丁烷; N-Boc-1,4-丁二胺

Database IDs

• CAS Number: 68076-36-8
• MDL Number: MFCD00210019
• Beilstein Number: 1937878
• PubChem SID: 24849399; 162246327
• PubChem CID: 4351

CALCULATED PROPERTIES

• Acid pKa: 16.146557
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3680544
• LogD (pH = 7.4): -1.745927
• Log P: 0.6469771
• Molar Refractivity: 52.2516 cm^3
• Polarizability: 20.739033 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 109 °C; 228.2 °F
• Density: 0.984 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.460
• Hydrophobicity(logP): 0.779

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• 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
• RID/ADR: UN 2735 8/PG 3

Product Information

• Purity: ≥97.0% (GC/NT); 95%; 98%
• Linear Formula: (CH3)3COCONH(CH2)4NH2

DETAILS

Sigma Aldrich - 15404

Other Notes
Preparation of pharmacologically active compounds.1,2 Preparation of spermidine analogues.3 Introduction of a C4-spacer.4,5
Packaging
1, 5 mL in glass bottle