(3-aminopropyl)({4-[(3-aminopropyl)amino]but-2-en-1-yl})amine

• ChemBase ID: 138903
• Molecular Formular: C10H24N4
• Molecular Mass: 200.32436
• Monoisotopic Mass: 200.20009679
• SMILES: C(CN)CNC/C=C/CNCCCN
• Canonical SMILES: NCCCNC/C=C/CNCCCN
• InChI: InChI=1S/C10H24N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h1-2,13-14H,3-12H2
• InChIKey: QIMQRAOUTRFLRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-aminopropyl)({4-[(3-aminopropyl)amino]but-2-en-1-yl})amine
• IUPAC Traditional name: (3-aminopropyl)({4-[(3-aminopropyl)amino]but-2-en-1-yl})amine
• Synonyms: N,N′-Bis(3-aminopropyl)-2-butene-1,4-diamine; N,N′-双(3-氨丙基)-2-丁烯-1,4-二胺

Database IDs

• CAS Number: 110319-68-1
• MDL Number: MFCD00037067
• PubChem SID: 24871448; 162233154
• PubChem CID: 5869833

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -13.2736225
• LogD (pH = 7.4): -9.237559
• Log P: -1.5041144
• Molar Refractivity: 63.3668 cm^3
• Polarizability: 25.050081 Å^3
• Polar Surface Area: 76.1 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 148-150 °C/0.5 mmHg(lit.)
• Density: 0.948 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.506(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• 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 2

Product Information

• Purity: 97%
• Linear Formula: H2N(CH2)3NHCH2CH=CHCH2NH(CH2)3NH2