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

• ChemBase ID: 30911
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: c1(N2CCN(CC2)C)cc(C(=O)O)ccn1
• Canonical SMILES: CN1CCN(CC1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C11H15N3O2/c1-13-4-6-14(7-5-13)10-8-9(11(15)16)2-3-12-10/h2-3,8H,4-7H2,1H3,(H,15,16)
• InChIKey: OXVRAMAPGBJUBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperazin-1-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(4-methylpiperazin-1-yl)pyridine-4-carboxylic acid
• Synonyms: 2-(4-Methyl-piperazin-1-yl)-isonicotinic acid; 2-(4-methylpiperazin-1-yl)pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD07801144
• PubChem SID: 160994218
• PubChem CID: 6484238

CALCULATED PROPERTIES

• Acid pKa: 0.7278108
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9886361
• LogD (pH = 7.4): -1.6773466
• Log P: -1.5866637
• Molar Refractivity: 61.9495 cm^3
• Polarizability: 22.921051 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.904

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%