tert-butyl N-(5-aminopentyl)carbamate

• ChemBase ID: 152180
• Molecular Formular: C10H22N2O2
• Molecular Mass: 202.29388
• Monoisotopic Mass: 202.16812795
• SMILES: CC(C)(C)OC(=O)NCCCCCN
• Canonical SMILES: NCCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H22N2O2/c1-10(2,3)14-9(13)12-8-6-4-5-7-11/h4-8,11H2,1-3H3,(H,12,13)
• InChIKey: DPLOGSUBQDREOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(5-aminopentyl)carbamate
• IUPAC Traditional name: tert-butyl N-(5-aminopentyl)carbamate
• Synonyms: N-Boc-1,5-diaminopentane; tert-Butyl N-(5-aminopentyl)carbamate; N-Boc-cadaverine; N-(5-氨戊基)氨基甲酸叔丁酯; N-Boc-1,5-戊二胺; N-Boc-尸胺

Database IDs

• CAS Number: 51644-96-3
• MDL Number: MFCD00210020
• Beilstein Number: 3603658
• PubChem SID: 162246325; 24849402
• PubChem CID: 4352

CALCULATED PROPERTIES

• Acid pKa: 16.19109
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.932442
• LogD (pH = 7.4): -1.512651
• Log P: 1.0915458
• Molar Refractivity: 56.8526 cm^3
• Polarizability: 22.577517 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 109 °C; 228.2 °F
• Density: 0.972 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.460

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% (NT)
• Linear Formula: (CH)3COCONH(CH2)5NH2

DETAILS

Sigma Aldrich - 15406

Other Notes
Building block for preparing polyamines and polyamides1,2,3
Packaging
1, 5 mL in glass bottle