tert-butyl N-(3-aminopropyl)carbamate

• ChemBase ID: 43384
• Molecular Formular: C8H18N2O2
• Molecular Mass: 174.24072
• Monoisotopic Mass: 174.13682783
• SMILES: C(=O)(OC(C)(C)C)NCCCN
• Canonical SMILES: NCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C8H18N2O2/c1-8(2,3)12-7(11)10-6-4-5-9/h4-6,9H2,1-3H3,(H,10,11)
• InChIKey: POHWAQLZBIMPRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-aminopropyl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-aminopropyl)carbamate
• Synonyms: N-Boc-1,3-diaminopropane; tert-Butyl N-(3-aminopropyl)carbamate; N-Boc-1,3-propanediamine; N-Boc-1,3-propanediamine; N-tert-Butoxycarbonyl-1,3-diaminopropane; N-Boc-1,3-diaminopropane; tert-Butyl N-(3-aminopropyl)carbamate; 1,3-Diaminopropane, N-BOC protected; tert-Butyl (3-aminoprop-1-yl)carbamate; Propane-1,3-diamine, N-BOC protected; tert-Butyl (3-aminopropyl)carbamate; N-(3-氨基丙基)氨基甲酸叔丁酯; N-Boc-1,3-二氨基丙烷; N-叔丁氧羰基-1,3-丙二胺; N-Boc-1,3-丙二氨

Database IDs

• CAS Number: 75178-96-0
• MDL Number: MFCD00210021
• Beilstein Number: 3588328
• PubChem SID: 162048147; 24867318; 24849404
• PubChem CID: 2735700

CALCULATED PROPERTIES

• LogD (pH = 7.4): -2.1547983
• Log P: 0.12961446
• Molar Refractivity: 47.607 cm^3
• Polarizability: 18.901976 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.032581
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.8789184

PROPERTIES

Physical Property

• Melting Point: 22 - 24°C; 22 °C(lit.); 22°C; ca 22°C; LMS °C
• Boiling Point: 203 °C(lit.); 203°C
• Flash Point: 109 °C; 109°C; 228.2 °F
• Density: 0.998; 0.998 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.454(lit.); n20/D 1.459
• Hydrophobicity(logP): 0.916

Safety Information

• Storage Condition: Store under N2
• Storage Warning: Air Sensitive; Corrosive/Harmful/Air Sensitive/Store under Argon; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3259; UN3259
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 22-34; 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; 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 3259 8/PG 3

Product Information

• Purity: >95%; ≥97.0% (GC/NT); 95%; 95+%; 96%
• Linear Formula: (CH3)3COCONH(CH2)3NH2

DETAILS

Sigma Aldrich - 15408

Other Notes
Synthesis of spermidine analogues;1 Preparation of pharmacologically active compounds.2
Packaging
1, 5 mL in glass bottle

Sigma Aldrich - 436992

Packaging
1 g in glass bottle