2-[(3-aminopropyl)amino]ethan-1-ol

• ChemBase ID: 158229
• Molecular Formular: C5H14N2O
• Molecular Mass: 118.17746
• Monoisotopic Mass: 118.11061308
• SMILES: C(CN)CNCCO
• Canonical SMILES: NCCCNCCO
• InChI: InChI=1S/C5H14N2O/c6-2-1-3-7-4-5-8/h7-8H,1-6H2
• InChIKey: GHKSKVKCKMGRDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-aminopropyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(3-aminopropyl)amino]ethanol
• Synonyms: N-(2-Hydroxyethyl)-1,3-propanediamine; N-(2-Hydroxyethyl)trimethylenediamine; 2-(3-Aminopropylamino)ethanol; N-(2-羟乙基)-1,3-丙二胺; 2-羟乙胺丙胺

Database IDs

• CAS Number: 4461-39-6
• EC Number: 224-718-0
• MDL Number: MFCD00025617
• Beilstein Number: 1734412
• PubChem SID: 24846304; 162252365
• PubChem CID: 78211

CALCULATED PROPERTIES

• Acid pKa: 15.60224
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -7.5416694
• LogD (pH = 7.4): -5.5570908
• Log P: -1.6200045
• Molar Refractivity: 33.8009 cm^3
• Polarizability: 13.610921 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 250-252 °C(lit.)
• Flash Point: 152 °C; 305.6 °F
• Density: 1.007 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.486

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34-37
• 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

Pharmacology Properties

• Gene Information: rat ... Grin2a(24409)

Product Information

• Purity: ≥98.0% (GC); 95+%
• Linear Formula: NH2CH2CH2CH2NHCH2CH2OH

DETAILS

Sigma Aldrich - 09293

Other Notes
Inhibitor of the mammalian glycogen debranching enzyme1; Photographic development accelerator.