1-(pyrrolidin-3-yl)-1H-imidazole

• ChemBase ID: 307658
• Molecular Formular: C7H11N3
• Molecular Mass: 137.18234
• Monoisotopic Mass: 137.09529737
• SMILES: n1(cncc1)C1CCNC1
• Canonical SMILES: C1NCC(C1)n1cncc1
• InChI: InChI=1S/C7H11N3/c1-2-8-5-7(1)10-4-3-9-6-10/h3-4,6-8H,1-2,5H2
• InChIKey: WHQNOBWFVDSYOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrrolidin-3-yl)-1H-imidazole
• IUPAC Traditional name: 1-(pyrrolidin-3-yl)imidazole
• Synonyms: 1-(PYRROLIDIN-3-YL)-1H-IMIDAZOLE; 1-pyrrolidin-3-yl-1H-imidazole

Database IDs

• CAS Number: 64074-20-0
• MDL Number: MFCD09971196

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.04822
• LogD (pH = 7.4): -3.356083
• Log P: -0.3377497
• Molar Refractivity: 39.2005 cm^3
• Polarizability: 15.222708 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%