bis(3-aminopropyl)({4-[bis(3-aminopropyl)amino]butyl})amine

• ChemBase ID: 148022
• Molecular Formular: C16H40N6
• Molecular Mass: 316.529
• Monoisotopic Mass: 316.33144531
• SMILES: C(CCN(CCCN)CCCN)CN(CCCN)CCCN
• Canonical SMILES: NCCCN(CCCN)CCCCN(CCCN)CCCN
• InChI: InChI=1S/C16H40N6/c17-7-3-13-21(14-4-8-18)11-1-2-12-22(15-5-9-19)16-6-10-20/h1-20H2
• InChIKey: LYBWJVKFJAIODE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(3-aminopropyl)({4-[bis(3-aminopropyl)amino]butyl})amine
• IUPAC Traditional name: bis(3-aminopropyl)({4-[bis(3-aminopropyl)amino]butyl})amine
• Synonyms: N,N,N′,N′-Tetrakis(3-aminopropyl)-1,4-butanediamine; DAB-Am-4, Polypropylenimine tetramine dendrimer, generation 1; N,N,N′,N′-四(3-氨丙基)-1,4-丁二胺; DAB-Am-4，聚丙烯亚胺四胺树枝状聚合物，1 代

Database IDs

• CAS Number: 120239-63-6
• MDL Number: MFCD09264237
• PubChem SID: 162242202; 24869729
• PubChem CID: 4453621

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -17.39473
• LogD (pH = 7.4): -12.689622
• Log P: -2.16196
• Molar Refractivity: 98.778 cm^3
• Polarizability: 39.40296 Å^3
• Polar Surface Area: 110.56 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: water and methanol: soluble
• Flash Point: >110 °C; >230 °F
• Density: 0.96 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.502(lit.)
• Viscosity: 0.028 poise(50 °C)(lit.)
• Transition Temperature: Tg 107 °C (pH (25 wt. % aqueous solution) 12.)

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

• Description: aminopropyl surface groups
• Mol. Weight: generation 1
• Feature: core type 1,4-diaminobutane core (4-carbon core)
• No. of surface groups: 4
• Volume: 428 Å3
• Linear Formula: [-CH2CH2N(CH2CH2CH2NH2)2]2

DETAILS

Sigma Aldrich - 460699

General description
Contains 4 surface primary amino groups.
Packaging
5, 25 mL in glass bottle
Application
Coatings, adhesives, plastic additives, cosmetics, catalysts, conductive films, surfactants, controlled release and medical diagnostics.