1-(3-aminopropyl)pyrrolidin-2-one

• ChemBase ID: 85755
• Molecular Formular: C7H14N2O
• Molecular Mass: 142.19886
• Monoisotopic Mass: 142.11061308
• SMILES: N1(CCCN)CCCC1=O
• Canonical SMILES: NCCCN1CCCC1=O
• InChI: InChI=1S/C7H14N2O/c8-4-2-6-9-5-1-3-7(9)10/h1-6,8H2
• InChIKey: HJORCZCMNWLHMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminopropyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(3-aminopropyl)pyrrolidin-2-one
• Synonyms: N-(3-Aminopropyl)-γ-butyrolactam; 3-(2-Oxo-1-pyrrolidinyl)propylamine; 1-(3-Aminopropyl)pyrrolidin-2-one; NSC 108683; 1-(3-Aminopropyl)-2-pyrrolidinone; N-(3-Aminopropyl)-2-pyrrolidinone; 1-(3-Aminopropyl)pyrrolidin-2-one; N-(3-氨基丙基)-2-吡咯烷酮

Database IDs

• CAS Number: 7663-77-6
• EC Number: 231-632-7
• MDL Number: MFCD00003201
• PubChem SID: 162072871; 24848286
• PubChem CID: 82111

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.101477
• LogD (pH = 7.4): -3.377172
• Log P: -1.0929573
• Molar Refractivity: 39.9698 cm^3
• Polarizability: 15.631624 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol; Water
• Apperance: Clear Slightly Yellowish Liquid
• Boiling Point: 120-123 °C/1 mmHg(lit.); 120-123°C/1mm; 120-123°C/1mm
• Flash Point: 113 °C; 235.4 °F
• Density: 1.014 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5(lit.)

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Irritant
• RTECS: UY5739500
• European Hazard Symbols: Corrosive (C)
• UN Number: 3267
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45
• 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 3267 8/PG 2

Product Information

• Purity: 95+%
• Grade: technical grade
• Impurities: 2% 2-pyrrolidinone
• Empirical Formula (Hill Notation): C7H14N2O

DETAILS

Sigma Aldrich - 136565

Other Notes
Contains varying amounts of 1,5-diazabicyclo[4.3.0]non-5-ene (cat. no. 136581)
Packaging
5, 25, 100 g in glass bottle

REFERENCES

• Lokhande, T., et al.: Chem. Pharm. Bull., 56, 894 (2008)
• Charton, J., et al.: Bioorg. Med. Chem. Lett., 18, 4968 (2008)