6-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid dihydrochloride

• ChemBase ID: 244883
• Molecular Formular: C11H17Cl2N3O2
• Molecular Mass: 294.17758
• Monoisotopic Mass: 293.06978216
• SMILES: n1c(N2CCN(CC2)C)cccc1C(=O)O.Cl.Cl
• Canonical SMILES: CN1CCN(CC1)c1cccc(n1)C(=O)O.Cl.Cl
• InChI: InChI=1S/C11H15N3O2.2ClH/c1-13-5-7-14(8-6-13)10-4-2-3-9(12-10)11(15)16;;/h2-4H,5-8H2,1H3,(H,15,16);2*1H
• InChIKey: NSKHXCVTFKMCJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid dihydrochloride
• IUPAC Traditional name: 6-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid dihydrochloride
• Synonyms: 6-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid dihydrochloride

Database IDs

• MDL Number: MFCD22741269
• PubChem SID: 164300793
• PubChem CID: 71757607

CALCULATED PROPERTIES

• Acid pKa: 1.5726932
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6009661
• LogD (pH = 7.4): -1.4210708
• Log P: -1.331173
• Molar Refractivity: 61.5775 cm^3
• Polarizability: 22.926737 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): -0.704

Product Information

• Purity: 95%