3-(1H-imidazol-1-yl)propan-1-amine

• ChemBase ID: 150569
• Molecular Formular: C6H11N3
• Molecular Mass: 125.17164
• Monoisotopic Mass: 125.09529737
• SMILES: c1cn(cn1)CCCN
• Canonical SMILES: NCCCn1cncc1
• InChI: InChI=1S/C6H11N3/c7-2-1-4-9-5-3-8-6-9/h3,5-6H,1-2,4,7H2
• InChIKey: KDHWOCLBMVSZPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-1-yl)propan-1-amine
• IUPAC Traditional name: 3-(imidazol-1-yl)propan-1-amine
• Synonyms: 1-(3-Aminopropyl)imidazole; 3-(1-imidazolyl)-1-propylamine; 1-(3-Aminopropyl)imidazole; 3-(1-Imidazolyl)-1-propylamine; 1-(3-氨基丙基)咪唑; 1-(3-氨丙基)咪唑

Database IDs

• CAS Number: 5036-48-6
• EC Number: 225-730-9
• MDL Number: MFCD00009819
• PubChem SID: 24856463; 162244730
• PubChem CID: 78736

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.217301
• LogD (pH = 7.4): -3.393173
• Log P: -0.6585722
• Molar Refractivity: 36.7247 cm^3
• Polarizability: 14.109973 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -68°C
• Boiling Point: 296°C
• Flash Point: 113 °C; 154°C(309°F); 235.4 °F
• Density: 1.049 g/mL at 25 °C(lit.); 1.062
• Refractive Index: 1.5190; n20/D 1.519(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C); X
• UN Number: 3267; UN2735
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 22-34; 34
• Safety Statements: 26-27-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H314-H318; H314
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-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 3267 8/PG 2

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C6H11N3

DETAILS

Sigma Aldrich - 272264

Packaging
50, 250 g in glass bottle