2-[4-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carboxylic acid

• ChemBase ID: 48498
• Molecular Formular: C12H17N3O3
• Molecular Mass: 251.28168
• Monoisotopic Mass: 251.12699142
• SMILES: c1(c(C(=O)O)cccn1)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)c1ncccc1C(=O)O
• InChI: InChI=1S/C12H17N3O3/c16-9-8-14-4-6-15(7-5-14)11-10(12(17)18)2-1-3-13-11/h1-3,16H,4-9H2,(H,17,18)
• InChIKey: CQRGFILLDOIDOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[4-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carboxylic acid
• Synonyms: 2-[4-(2-Hydroxyethyl)-1-piperazinyl]nicotinic acid

Database IDs

• MDL Number: MFCD11107299
• PubChem SID: 162053261
• PubChem CID: 20032003

CALCULATED PROPERTIES

• Acid pKa: 2.216783
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4479742
• LogD (pH = 7.4): -2.5353017
• Log P: -2.329093
• Molar Refractivity: 68.2418 cm^3
• Polarizability: 25.409777 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