N-[2-(1H-imidazol-1-yl)ethyl]pyrrolidine-3-carboxamide dihydrochloride

• ChemBase ID: 38282
• Molecular Formular: C10H18Cl2N4O
• Molecular Mass: 281.18212
• Monoisotopic Mass: 280.08576658
• SMILES: n1cn(cc1)CCNC(=O)C1CNCC1.Cl.Cl
• Canonical SMILES: O=C(C1CNCC1)NCCn1cncc1.Cl.Cl
• InChI: InChI=1S/C10H16N4O.2ClH/c15-10(9-1-2-11-7-9)13-4-6-14-5-3-12-8-14;;/h3,5,8-9,11H,1-2,4,6-7H2,(H,13,15);2*1H
• InChIKey: XJJZLOWHWUPHDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-1-yl)ethyl]pyrrolidine-3-carboxamide dihydrochloride
• IUPAC Traditional name: N-[2-(imidazol-1-yl)ethyl]pyrrolidine-3-carboxamide dihydrochloride
• Synonyms: Pyrrolidine-3-carboxylic acid (2-imidazol-1-yl-ethyl)-amide dihydrochloride

Database IDs

• MDL Number: MFCD12028549
• PubChem SID: 161001589
• PubChem CID: 46737173

CALCULATED PROPERTIES

• Acid pKa: 15.55813
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.851022
• LogD (pH = 7.4): -4.017432
• Log P: -1.0847687
• Molar Refractivity: 56.9797 cm^3
• Polarizability: 22.05025 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false