6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid

• ChemBase ID: 83131
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: n1cc(ccc1N1CCN(CC1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C11H15N3O2/c1-13-4-6-14(7-5-13)10-3-2-9(8-12-10)11(15)16/h2-3,8H,4-7H2,1H3,(H,15,16)
• InChIKey: QHMVJHRGUIQPPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid
• Synonyms: 6-(4-Methylpiperazin-1-yl)pyridine-3-carboxylic acid; 5-Carboxy-2-(4-methylpiperazin-1-yl)pyridine; 1-(5-Carboxypyridin-2-yl)-4-methylpiperazine; 6-(4-Methylpiperazin-1-yl)nicotinic acid

Database IDs

• CAS Number: 132521-70-1
• MDL Number: MFCD07376841
• PubChem SID: 162070250
• PubChem CID: 14987926

CALCULATED PROPERTIES

• Acid pKa: 1.7919241
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8323684
• LogD (pH = 7.4): -1.8817477
• Log P: -1.7486676
• Molar Refractivity: 61.9495 cm^3
• Polarizability: 22.92015 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Moisture Sensitive/Store under Argon