(3-aminopropyl)({2-[(3-aminopropyl)amino]ethyl})amine

• ChemBase ID: 147757
• Molecular Formular: C8H22N4
• Molecular Mass: 174.28708
• Monoisotopic Mass: 174.18444672
• SMILES: C(CN)CNCCNCCCN
• Canonical SMILES: NCCCNCCNCCCN
• InChI: InChI=1S/C8H22N4/c9-3-1-5-11-7-8-12-6-2-4-10/h11-12H,1-10H2
• InChIKey: RXFCIXRFAJRBSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-aminopropyl)({2-[(3-aminopropyl)amino]ethyl})amine
• IUPAC Traditional name: 1,5,8,12-tetraazadodecane
• Synonyms: 3,3′-Ethylenediiminodipropylamine; 1,2-Bis(3-aminopropylamino)ethane; N1,N1'-(Ethane-1,2-diyl)bis(propane-1,3-diamine); 3,3′-亚乙基二亚氨基二丙胺; 1,2-双(3-氨丙基氨基)乙烷

Database IDs

• CAS Number: 10563-26-5
• EC Number: 234-147-9
• MDL Number: MFCD00008210
• Beilstein Number: 2203748
• PubChem SID: 162241940; 24854375
• PubChem CID: 25378

CALCULATED PROPERTIES

• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -11.580044
• LogD (pH = 7.4): -8.612301
• Log P: -2.03133
• Molar Refractivity: 53.0482 cm^3
• Polarizability: 21.591837 Å^3
• Polar Surface Area: 76.1 Å^2

PROPERTIES

Physical Property

• Boiling Point: 150-160 °C/5 mmHg(lit.)
• Flash Point: 142 °C; 287.6 °F
• Density: 0.952 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.491(lit.); n20/D 1.492

Safety Information

• RTECS: TX8032950
• European Hazard Symbols: Toxic (T)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 22-24-36/37/38
• Safety Statements: 26-36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H310-H315-H319-H335
• GHS Precautionary statements: P261-P280-P302 + P350-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 2

Product Information

• Purity: ≥98.0% (NT); 94%; 95+%
• Grade: purum; technical grade
• Linear Formula: NH2CH2CH2CH2NHCH2CH2NHCH2CH2CH2NH2

DETAILS

Sigma Aldrich - 239399

Packaging
100 mL in glass bottle