4-(pyrrolidin-3-yl)pyridine

• ChemBase ID: 15900
• Molecular Formular: C9H12N2
• Molecular Mass: 148.20498
• Monoisotopic Mass: 148.10004839
• SMILES: N1CC(c2ccncc2)CC1
• Canonical SMILES: C1NCC(C1)c1ccncc1
• InChI: InChI=1S/C9H12N2/c1-4-10-5-2-8(1)9-3-6-11-7-9/h1-2,4-5,9,11H,3,6-7H2
• InChIKey: HWJSDKNFWQDVIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidin-3-yl)pyridine
• IUPAC Traditional name: 4-(pyrrolidin-3-yl)pyridine
• Synonyms: 4-Tetrahydro-1H-pyrrol-3-ylpyridine; 4-(Pyrrolidin-3-yl)pyridine; 3-(Pyridin-4-yl)pyrrolidine

Database IDs

• CAS Number: 150281-47-3
• MDL Number: MFCD01862541
• PubChem SID: 160979207
• PubChem CID: 4993105

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9114075
• LogD (pH = 7.4): -2.5393555
• Log P: 0.49402335
• Molar Refractivity: 44.6441 cm^3
• Polarizability: 17.525133 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 98%