2-(piperazin-1-yl)pyridine-3-carboxylic acid

• ChemBase ID: 73397
• Molecular Formular: C10H13N3O2
• Molecular Mass: 207.22912
• Monoisotopic Mass: 207.10077667
• SMILES: N1(c2ncccc2C(=O)O)CCNCC1
• Canonical SMILES: OC(=O)c1cccnc1N1CCNCC1
• InChI: InChI=1S/C10H13N3O2/c14-10(15)8-2-1-3-12-9(8)13-6-4-11-5-7-13/h1-3,11H,4-7H2,(H,14,15)
• InChIKey: BCDHEUBISMKPOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(piperazin-1-yl)pyridine-3-carboxylic acid
• Synonyms: 2-Piperazin-1-ylnicotinic acid

Database IDs

• CAS Number: 374063-94-2
• MDL Number: MFCD05182223
• PubChem SID: 162038317
• PubChem CID: 2771623

CALCULATED PROPERTIES

• Acid pKa: 2.2804863
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9706597
• LogD (pH = 7.4): -1.905319
• Log P: -1.8975128
• Molar Refractivity: 56.6548 cm^3
• Polarizability: 21.088484 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%