2-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid

• ChemBase ID: 48489
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: c1(c(C(=O)O)cccn1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ncccc1C(=O)O
• InChI: InChI=1S/C11H15N3O2/c1-13-5-7-14(8-6-13)10-9(11(15)16)3-2-4-12-10/h2-4H,5-8H2,1H3,(H,15,16)
• InChIKey: IKHWOUUYKLSAGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid
• Synonyms: 2-(4-Methyl-1-piperazinyl)nicotinic acid

Database IDs

• CAS Number: 38029-97-9
• MDL Number: MFCD00661438
• PubChem SID: 162053252
• PubChem CID: 217029

CALCULATED PROPERTIES

• Acid pKa: 2.2161403
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8115432
• LogD (pH = 7.4): -1.8323003
• Log P: -1.6896963
• Molar Refractivity: 61.9495 cm^3
• Polarizability: 22.92196 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false