1-(pyrrolidin-2-ylmethyl)-1H-imidazole

• ChemBase ID: 284380
• Molecular Formular: C8H13N3
• Molecular Mass: 151.20892
• Monoisotopic Mass: 151.11094743
• SMILES: n1cn(cc1)CC1NCCC1
• Canonical SMILES: C1CNC(C1)Cn1cncc1
• InChI: InChI=1S/C8H13N3/c1-2-8(10-3-1)6-11-5-4-9-7-11/h4-5,7-8,10H,1-3,6H2
• InChIKey: VLNMFRPPGPXJHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrrolidin-2-ylmethyl)-1H-imidazole
• IUPAC Traditional name: 1-(pyrrolidin-2-ylmethyl)imidazole
• Synonyms: 1-(pyrrolidin-2-ylmethyl)-1H-imidazole

Database IDs

• CAS Number: 1177355-18-8
• MDL Number: MFCD09864330
• PubChem SID: 180669911
• PubChem CID: 45791094

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.5385191
• LogD (pH = 7.4): -2.907458
• Log P: 0.17961298
• Molar Refractivity: 43.8451 cm^3
• Polarizability: 17.064735 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.088

Product Information

• Purity: 95%