1-[2-(piperidin-1-yl)ethyl]-1H-pyrazole-4-carboxylic acid hydrochloride

• ChemBase ID: 273829
• Molecular Formular: C11H18ClN3O2
• Molecular Mass: 259.73252
• Monoisotopic Mass: 259.10875451
• SMILES: c1(cn(nc1)CCN1CCCCC1)C(=O)O.Cl
• Canonical SMILES: OC(=O)c1cnn(c1)CCN1CCCCC1.Cl
• InChI: InChI=1S/C11H17N3O2.ClH/c15-11(16)10-8-12-14(9-10)7-6-13-4-2-1-3-5-13;/h8-9H,1-7H2,(H,15,16);1H
• InChIKey: HCBIUFJVFSKXPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(piperidin-1-yl)ethyl]-1H-pyrazole-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-[2-(piperidin-1-yl)ethyl]pyrazole-4-carboxylic acid hydrochloride
• Synonyms: 1-[2-(piperidin-1-yl)ethyl]-1H-pyrazole-4-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD18785562
• PubChem SID: 164329739
• PubChem CID: 53526286

CALCULATED PROPERTIES

• Acid pKa: 3.2034135
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.804353
• LogD (pH = 7.4): -1.8137445
• Log P: -1.8034238
• Molar Refractivity: 72.3787 cm^3
• Polarizability: 23.105127 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): -0.739

Product Information

• Purity: 95%