2-[4-(2-hydroxyethyl)piperazin-1-yl]pyridine-4-carboxylic acid

• ChemBase ID: 48472
• Molecular Formular: C12H17N3O3
• Molecular Mass: 251.28168
• Monoisotopic Mass: 251.12699142
• SMILES: c1(N2CCN(CC2)CCO)cc(C(=O)O)ccn1
• Canonical SMILES: OCCN1CCN(CC1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C12H17N3O3/c16-8-7-14-3-5-15(6-4-14)11-9-10(12(17)18)1-2-13-11/h1-2,9,16H,3-8H2,(H,17,18)
• InChIKey: OXCJSXYBWQKETM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-hydroxyethyl)piperazin-1-yl]pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-[4-(2-hydroxyethyl)piperazin-1-yl]pyridine-4-carboxylic acid
• Synonyms: 2-[4-(2-Hydroxyethyl)-1-piperazinyl]-isonicotinic acid

Database IDs

• MDL Number: MFCD12642110
• PubChem SID: 162053235
• PubChem CID: 43403803

CALCULATED PROPERTIES

• Acid pKa: 0.7292585
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.5957043
• LogD (pH = 7.4): -2.348123
• Log P: -2.227931
• Molar Refractivity: 68.2418 cm^3
• Polarizability: 25.408878 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false