1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxylic acid dihydrochloride

• ChemBase ID: 286263
• Molecular Formular: C11H19Cl2N3O2
• Molecular Mass: 296.19346
• Monoisotopic Mass: 295.08543222
• SMILES: c1(n(ccn1)C)CN1CCC(C(=O)O)CC1.Cl.Cl
• Canonical SMILES: OC(=O)C1CCN(CC1)Cc1nccn1C.Cl.Cl
• InChI: InChI=1S/C11H17N3O2.2ClH/c1-13-7-4-12-10(13)8-14-5-2-9(3-6-14)11(15)16;;/h4,7,9H,2-3,5-6,8H2,1H3,(H,15,16);2*1H
• InChIKey: ZDQPTFVRVFVUEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxylic acid dihydrochloride
• IUPAC Traditional name: 1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxylic acid dihydrochloride
• Synonyms: 1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxylic acid dihydrochloride

Database IDs

• MDL Number: MFCD21602752
• PubChem SID: 180671794
• PubChem CID: 73994836

CALCULATED PROPERTIES

• Acid pKa: 4.1099253
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.280282
• LogD (pH = 7.4): -2.470738
• Log P: -2.2837644
• Molar Refractivity: 60.1611 cm^3
• Polarizability: 23.127281 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): -2.773

Product Information

• Purity: 95%