2,5-dihydro-1H-pyrrole

• ChemBase ID: 18921
• Molecular Formular: C4H7N
• Molecular Mass: 69.10508
• Monoisotopic Mass: 69.05784923
• SMILES: C1=CCNC1
• Canonical SMILES: N1CC=CC1
• InChI: InChI=1S/C4H7N/c1-2-4-5-3-1/h1-2,5H,3-4H2
• InChIKey: JVQIKJMSUIMUDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dihydro-1H-pyrrole
• IUPAC Traditional name: 3-pyrroline
• Synonyms: 2,5-Dihydropyrrole; 3-Pyrroline; 3-Pyrroline; 3-Pyrroline; 2,5-Dihydro-1H-pyrrole; 2,5-二氢吡咯; 3-吡咯啉

Database IDs

• CAS Number: 109-96-6
• EC Number: 203-723-1
• MDL Number: MFCD00005213
• Beilstein Number: 103173
• Merck Index: 148017
• PubChem SID: 160982228; 24898861; 24888113; 24863493
• PubChem CID: 66059

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -3.0751255
• LogD (pH = 7.4): -2.8361363
• Log P: 0.16281226
• Molar Refractivity: 23.043 cm^3
• Polarizability: 8.672834 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90-91 °C/748 mmHg(lit.); 90-91°C; 90-91°C
• Flash Point: -.4 °F; -18 °C; -18°C; -18°C(0°F)
• Density: 0.902; 0.91; 0.91 g/mL at 25 °C(lit.)
• Refractive Index: 1.4690; n20/D 1.46; n20/D 1.46(lit.)

Safety Information

• Storage Warning: Air Sensitive & Hygroscopic; Highly Flammable/Corrosive/Harmful/Air Sensitive/Hygroscopic/Store under Argon; KEEP COLD, FLAMMABLE, CORROSIVE
• European Hazard Symbols: Corrosive (C); Flammable (F); Highly flammable (F+)
• UN Number: 2733; UN2733
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-20/22-35; 11-34; 12-20/22-35
• Safety Statements: 16-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302 + H332-H314; H225-H302-H314-H332; H225-H314-H318
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-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 2733 3/PG 2
• Storage Temperature: -20°C

Product Information

• Purity: ~30% pyrrolidine basis; ≥65% (GC); 65%; 95%; 96%; 97%
• Grade: technical
• Empirical Formula (Hill Notation): C4H7N

DETAILS

Sigma Aldrich - 377112

Packaging
1 g in ampule
250 mg in ampule
Application
Used in the synthesis of renin inhibitors1 and vasodilators.2

Sigma Aldrich - P75903

Other Notes
Remainder pyrrolidine
Packaging
1, 5, 25 g in ampule