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

• ChemBase ID: 62911
• Molecular Formular: C9H16ClN3
• Molecular Mass: 201.69644
• Monoisotopic Mass: 201.10327521
• SMILES: c1(n(ccn1)C)CC1NCCC1.Cl
• Canonical SMILES: Cn1ccnc1CC1CCCN1.Cl
• InChI: InChI=1S/C9H15N3.ClH/c1-12-6-5-11-9(12)7-8-3-2-4-10-8;/h5-6,8,10H,2-4,7H2,1H3;1H
• InChIKey: URAVXOFUEDJNTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21606168
• PubChem SID: 162028650
• PubChem CID: 71298900

CALCULATED PROPERTIES

• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.6427584
• LogD (pH = 7.4): -2.612978
• Log P: 0.4125444
• Molar Refractivity: 48.3951 cm^3
• Polarizability: 18.828596 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false